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At least 19 recordsLinked to original sources
USGS1990

Molecular orbital (SCF-X-α-SW) theory of Fe 2+- Mn 3+ , Fe 3+- Mn 2+ , and Fe 3+- Mn 3+ charge transfer and magnetic exchange in oxides and silicates

Metal-metal charge-transfer and magnetic exchange interactions have important effects on the optical spectra, crystal chemistry, and physics of minerals. Previous molecular orbital calculations have provided insight on the nature of Fe2+-Fe3+ and Fe2+-Ti4+ charge-transfer transitions in oxides and silicates. In this work, spin-unrestricted molecular orbital calculations on (FeMnO10) clusters are used to study the nature of magnetic exchange and electron delocalization (charge transfer) associated with Fe3+-Mn2+, Fe3+-Mn3+, and Fe2+-Mn3+ interactions in oxides and silicates.

American Mineralogist↗
USGS2024

Triggering the 2022 eruption of Mauna Loa

Distinguishing periods of intermittent unrest from the run-up to eruption is a major challenge at volcanoes around the globe. Comparing multidisciplinary monitoring data with mineral chemistry that records the physical and spatio-temporal evolution of magmas fundamentally advances our ability to forecast eruptions. The recent eruption of Mauna Loa, Earth’s largest active volcano, provides a unique opportunity to differentiate unrest from run-up and improve forecasting of future eruptions. After decades of intermittent seismic and geodetic activity over 38 years of repose, Mauna Loa began erupting on 27 November 2022. Here we present a multidisciplinary synthesis that tracks the spatio-temporal evolution of precursory activity by integrating mineral and melt chemistry, fluid inclusion barometry, numerical modeling of mineral zoning, syn-eruptive gas plume measurements, the distribution and frequency of earthquake hypocenters, seismic velocity changes, and ground deformation. These diverse data indicate that the eruption occurred following a 2-month period of sustained magma intrusion from depths of 3–5 km up to 1–2 km beneath the summit caldera, providing a new model of the plumbing system at this very high threat volcano. Careful correlation of both the geochemistry and instrumental monitoring data improves our ability to distinguish unrest from the run-up to eruption by providing deeper understanding of the both the monitoring data and the magmatic system—an approach that could be applied at other volcanic systems worldwide.

Hawaii↗
USGS1987

Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals

A number of mixed valence iron oxides and silicates (e.g., magnetite, ilvaite) exhibit thermally induced electron delocalization between adjacent Fe 2+ and Fe 3+ ions and optically induced electronic transitions which are assigned to Fe 2+ →Fe 3+ intervalence charge transfer. In this paper, the mechanism of electron delocalization (i.e., polarons versus itinerant electrons) and the nature of optically induced intervalence charge-transfer in minerals are investigated using molecular orbital theory. SCF-Xα-SW molecular orbital calculations were done for several mixed-valence (Fe 2 O 10 ) 15− clusters corresponding to edgesharing Fe 2+ and Fe 3+ coordination polyhedra. A spinunrestricted formalism was used so that the effect of ferromagnetic versus antiferromagnetic coupling of adjacent Fe 2+ and Fe 3+ cations could be determined. The molecular orbital results can be related to the polaron theory of solid state physics and the perturbation theory formalism used by Robin and Day (1967) and others to describe electron transfer in mixed valence compounds. Intervalence charge-transfer results from the overlap of Fe(3d) orbitals across the shared edges of adjacent FeO 6 polyhedra to give weak Fe-Fe bonds. Electron delocalization, however, requires that adjacent Fe cations be ferromagnetically coupled. Antiferromagnetic coupling results in distinguishable Fe 2+ and Fe 3+ cations. Electronic transitions between the Fe-Fe bonding and Fe-Fe antibonding orbitals results in the optically-induced intervalence charge transfer bands observed in the electronic spectra of mixed valence minerals. Such transitions are predicted to be polarized along the metal-metal bond direction, in agreement with experimental observations.

Physics and Chemistry of Minerals↗
USGS1977

Stable isotopes in mineralogy

Stable isotope fractionations between minerals are functions of the fundamental vibrational frequencies of the minerals and therefore bear on several topics of mineralogical interest. Isotopic compositions of the elements H, C, O, Si, and S can now be determined routinely in almost any mineral. A summary has been made of both published and new results of laboratory investigations, analyses of natural materials, and theoretical considerations which bear on the importance of temperature, pressure, chemical composition and crystal structure to the isotopic properties of minerals. It is shown that stable isotope studies can sometimes provide evidence for elucidating details of crystal structure and can be a powerful tool for use in tracing the reaction paths of mineralogical reactions. ?? 1977 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1987

Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe 2+ --> Ti 4+ charge transfer transitions in oxides and silicates

A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO 10 ) 14− cluster, is given for Fe 2+ → Ti 4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe 2+ → Ti 4+ metal-metal charge transfer transition is 18040 cm −1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe 2+ → Fe 3+ charge transfer in mixed-valence iron oxides and silicates, Fe 2+ → Ti 4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe( t 2 g ) and Ti( t 2 g ) 3 d orbitals.

Physics and Chemistry of Minerals↗
USGS1993

Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - I. A ternary Bragg-Williams ordering model

The minerals of the ternary carbonate system CaCO3 - MgCO3 - FeCO3 represent a complex series of solid solutions and ordering states. An understanding of those complexities requires a solution model that can both duplicate the subsolidus phase relationships and generate correct values for the activities. Such a solution model must account for the changes in the total energy of the system resulting from a change in the ordering state of the individual constituents. Various ordering models have been applied to binary carbonate systems, but no attempts have previously been made to model the ordering in the ternary system. This study derives a new set of equations that allow for the equilibrium degree of order to be calculated for a system involving three cations mixing on two sites, as in the case of the ternary carbonates. The method is based on the Bragg-Williams approach. From the degree of order, the mole fractions of the three cations in each of the two sites can be determined. Once the site occupancies have been established, a Margules-type mixing model can be used to determine the free energy of mixing in the solid solution and therefore the activities of the various components. ?? 1993 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1992

High-temperature heat capacity of Co3O4 spinel: thermally induced spin unpairing transition

A strong anomaly was found in the heat capacity of Co3O4 between 1000 K and the decomposition temperature. This anomaly is not related to the decomposition of Co3O4 to CoO. The measured entropy of transition, ??S=46??4 J mol-1 K-1 of Co3O4, supports the interpretation that this anomaly reflects a spin unpairing transition in octahedrally coordinated Co3+ cations. Experimental values of heat capacity, heat content and entropy of Co3O4 in the high temperature region are provided. The enthalpy of the spin unpairing transition is 53??4 kJ mol-1 of Co3O4. ?? 1992 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1993

Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - II. Calibration of a combined ordering model and mixing model

Earlier attempts at solution models for the ternary carbonate system have been unable to adequately accommodate the cation ordering which occurs in some of the carbonate phases. The carbonate solution model of this study combines a Margules type of interaction model with a Bragg-Williams type of ordering model. The ordering model determines the equilibrium state of order for a crystal, from which the cation distribution within the lattice can be obtained. The interaction model addresses the effect that mixing different cation species within a given cation layer has on the total free energy of the system. An ordering model was derived, based on the Bragg-Williams approach; it is applicable to ternary systems involving three cations substituting on two sites, and contains three ordering energy parameters (WCaMg, WCaFe, and WCaMgFe). The solution model of this study involves six Margules-type interaction parameters (W12, W21, W13, W31, W23, and W32). Values for the two sets of energy parameters were calculated from experimental data and from compositional relationships in natural assemblages. ?? 1993 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1990

Thermodynamics of open networks: Ordering and entropy in NaAlSiO4 glass, liquid, and polymorphs

The thermodynamic properties of carnegieite and NaAlSiO4 glass and liquid have been investigated through Cp determinations from 10 to 1800 K and solution-calorimetry measurements. The relative entropies S298-S0 of carnegieite and NaAlSiO4 glass are 118.7 and 124.8 J/mol K, respectively. The low-high carnegieite transition has been observed at 966 K with an enthalpy of transition of 8.1??0.3 kJ/mol, and the enthalpy of fusion of carnegieite at the congruent melting point of 1799 K is 21.7??3 kJ/mol. These results are consistent with the reported temperature of the nepheline-carnegieite transition and available thermodynamic data for nepheline. The entropy of quenched NaAlSiO4 glass at 0 K is 9.7??2 J/mol K and indicates considerable ordering among AlO4 and SiO4 tetrahedra. In the liquid state, progressive, temperature-induced Si, Al disordering could account for the high configurational heat capacity. Finally, the differences between the entropies and heat capacities of nepheline and carnegieite do not seem to conform to current polyhedral modeling of these properties ?? 1990 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1977

Mechanical twinning in diopside Ca(Mg,Fe)Si2O6: Structural mechanism and associated crystal defects

iopside twins mechanically on two planes, (100) and (001), and the associated macroscopic twinning strains are identical (Raleigh and Talbot, 1967). An analysis based on crystal structural arguments predicts that both twin mechanisms involve shearing of the (100) octahedral layers (containing Ca 2+ , Mg 2+ and Fe 2+ ions) by a magnitude of c /2. Small adjustments or shuffles occur in the adjacent layers containing the [SiO 4 ] 4− tetrahedral chains. While the (100) twins are conventional with shear parallel to the composition plane, this analysis predicts that (001) twins form by a mechanism closely related to kinking. A polycrystalline diopside specimen was compressed 8% at a temperature of 400° C, a pressure of 16 kilobars, and a compressive strain rate of about 10 −4 /s. Transmission electron microscopy on this specimen has revealed four basic lamellar features: 1) (100) mechanical twin lamellae; 2) (100) glide bands containing unit dislocations; 3) (001) twin lamellae; 4) (101) lamellar features, not as yet identified. The (001) twins often contain remnant (100) lamellae of untwinned host. Twinning dislocations occur in these (100) lamellae and in the (001) twin boundaries with very high densities. Diffraction contrast experiments indicate that the twinning dislocations associated with both twin laws glide on (100) with Burgers vector b = X [001] where X is probably equal to 1/2 on the basis of the structural analysis. Parallels are drawn between mechanical twinning in clinopyroxenes and clinoamphiboles. The exclusive natural occurrence of basal twins in shock-loaded clinopyroxenes and of analogous ( 1 ¯ "> 1 ¯ 1¯ 01) twins in clinoamphiboles is given a simple explanation in terms of the relative difficulty of the “kinking” mechanism as compared to direct glide parallel to the composition plane.

Physics and Chemistry of Minerals↗
USGS1977

A crystal-chemical classification of borate structures with emphasis on hydrated borates

The rules governing formation of hydrated borate polyanions that were proposed by C.L. Christ in 1960 are critically reviewed and new rules added on the basis of recent crystal structure determinations. Principles and classifications previously published by others are also critically reviewed briefly. The fundamental building blocks from which borate polyanions can be constructed are defined on the basis of the number n of boron atoms, and the fully hydrated polyanions are illustrated. Known structures are grouped accordingly, and a shorthand notation using n and symbols ?? = triangle, T = tetrahedron is introduced so that the polyanions can be easily characterized. For example, 3:??+2T describes [B3O3(OH)5]2-. Correct structural formulas are assigned borates with known structures whereas borates of unknown structure are grouped separately. ?? 1977 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1984

Hydrogen speciation in synthetic quartz

The dominant hydrogen impurity in synthetic quartz is molecular H2O. H-OH groups also occur, but there is no direct evidence for the hydrolysis of Si-O-Si bonds to yield Si-OH HO-Si groups. Molecular H2O concentrations in the synthetic quartz crystals studied range from less than 10 to 3,300 ppm (H/Si), and decrease smoothly by up to an order of magnitude with distance away from the seed. OH- concentrations range from 96 to 715 ppm, and rise smoothly with distance away from the seed by up to a factor of three. The observed OH- is probably all associated with cationic impurities, as in natural quartz. Molecular H2O is the dominant initial hydrogen impurity in weak quartz. The hydrolytic weakening of quartz may be caused by the transformation H2O + Si-O-Si ??? 2SiOH, but this may be a transitory change with the SiOH groups recombining to form H2O, and the average SiOH concentration remaining very low. Synthetic quartz is strengthened when the H2O is accumulated into fluid inclusions and cannot react with the quartz framework. ?? 1984 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1981

Exsolution of Ca-clinopyroxene from orthopyroxene aided by deformation

Monoclinic calcium-poor shear-transformation lamellae and calcium-rich exsolution lamellae occur parallel to (100) in orthopyroxene. The formation of both structures from an orthopyroxene host involves a shear on (100) parallel to [001], with additional cation exchange in the exsolution case. The shear transformation involves a macroscopic simple shear angle of 13.3?? (shear strain of 0.236) and produces a specific a-axis orientation with respect to the sense of shear; we have found that this orientation dominates in exsolution lamellae in kinked orthopyroxene, where the sense of shear is known. In undeformed orthopyroxene, there is generally no preferred sense of orientation of the monoclinic a axes. We advance a specific model for exsolution involving nucleation and growth by shear transformation combined with cation exchange, thus circumventing the classical nucleation barrier and permitting exsolution at lower solute supersaturations. ?? 1981 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1979

The thermal expansion of anhydrite to 1000° C

The thermal expansion of anhydrite, CaSO 4 , has been measured from 22° to 1,000° C by X-ray diffraction, using the Guinier-Lenné heating powder camera. The heating patterns were calibrated with Guinier-Hägg patterns at 25° C, using quartz as internal standard. Heating experiments were run on natural anhydrite (Bancroft, Ontario), which at room temperature has lattice constants in close agreement with those of synthetic material. The orthorhombic unit cell at 22° C (space group Amma ) has a =7.003 (1) Å, b =6.996 (2) Å and c =6.242 (1) Å, V =305.9 (2) Å 3 . At room temperature, the thermal expansion coefficients α and β (α in °C −1 ×10 4 , β in °C −2 ×10 8 ) are for a , 0.10, −0.69; for b , 0.08, 0.19; for c , 0.18, 1.60; for V , 0.37, 1.14. Second-order coefficients provide an excellent fit over the whole range to 1,000° C.

Physics and Chemistry of Minerals↗
USGS1988

Thermophysical properties of ilvaite CaFe22+Fe3+Si2O7O (OH); heat capacity from 7 to 920 K and thermal expansion between 298 and 856 K

The heat capacity of ilvaite from Seriphos, Greece was measured by adiabatic shield calorimetry (6.4 to 380.7 K) and by differential scanning calorimetry (340 to 950 K). The thermal expansion of ilvaite was also investigated, by X-ray methods, between 308 and 853 K. At 298.15 K the standard molar heat capacity and entropy for ilvaite are 298.9??0.6 and 292.3??0.6 J/(mol. K) respectively. Between 333 and 343 K ilvaite changes from monoclinic to orthorhombic. The antiferromagnetic transition is shown by a hump in Cp0with a Ne??el temperature of 121.9??0.5 K. A rounded hump in Cp0between 330 and 400 K may possibily arise from the thermally activated electron delocalization (hopping) known to take place in this temperature region. ?? 1988 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS1980

The composition, structure, and stability of guinier-preston zones in lunar and terrestrial orthopyroxene

Lunar and terrestrial orthopyroxenes (Mg,Fe,Ca)2Si2O6 contain varying abundances of coherent, Ca-enriched Guinier-Preston (G.P.) zones. G.P. zones 5-6 unit cells thick have been found in one lunar sample whereas all other examples (lunar and terrestrial) are only one unit-cell-thick. Electron diffraction maxima from the larger lunar G.P. zones indicate that d100=18.52 A?? whereas, d100=18.2 A?? for the host. This increase in the a direction corresponds to an increase in calcium content in the G.P. zones over that of the host of ???25 mol% Ca2Si2O6. Diffraction patterns of the hk0 net from an area containing G.P. zones show extra spots (h=2 n+1) not observed in the host orthopyroxene (Pbca), that violate the a-glide of the host. The G.P. zones, therefore, have space group Pbc21 if it is assumed that the c-glide of pyroxene is retained and the space group of the G.P. zone is a subgroup of Pbca. The loss of the a-glide in the G.P. zones results in 4 distinct silica chains and 4 distinct cation sites M1A, M1B, M2A, M2B; by symmetry, equivalent M2A or M2B sites are clustered together in only one-half of the unit cell. As one-fourth of the divalent cations in the G.P. zones are calcium, ordering of Ca on M2A or M2B would produce a zone 9 A?? thick extended parallel to (100) with the composition of Ca(Mg,Fe)Si2O6, but constrained by the host to the structure of orthopyroxene. This zone and the Ca-poor half-unit-cell then constitute an 18 A?? thick G.P. zone. Heating experiments of varying duration indicate that the zones become unstable with respect to the host orthopyroxene at ???950??C for Wo0.6 and ???1,050??C for Wo2.5. The zones are interpreted in terms of the pyroxene subsolidus as a metastable phase having either a solvus relationship with orthopyroxene or originating as a distinct phase. The size, distribution, composition and structure of G.P. zones may be an important indicator of the low-temperature thermal history of orthopyroxene. ?? 1980 Springer-Verlag.

Physics and Chemistry of Minerals↗
USGS2008

Reconnaissance study of water quality in the mining-affected Aries River Basin, Romania

The Aries River basin of western Romania has been subject to mining activities as far back as Roman times. Present mining activities are associated with the extraction and processing of various metals including Au, Cu, Pb, and Zn. To understand the effects of these mining activities on the environment, this study focused on three objectives: (1) establish a baseline set of physical parameters, and water- and sediment-associated concentrations of metals in river-valley floors and floodplains; (2) establish a baseline set of physical and chemical measurements of pore water and sediment in tailings; and (3) provide training in sediment and water sampling to personnel in the National Agency for Mineral Resources and the Rosia Poieni Mine. This report summarizes basin findings of physical parameters and chemistry (sediment and water), and ancillary data collected during the low-flow synoptic sampling of May 2006.

Aries River Basin↗
USGS2003

Weathering of sulfidic shale and copper mine waste: Secondary minerals and metal cycling in Great Smoky Mountains National Park, Tennessee, and North Carolina, USA

Metal cycling via physical and chemical weathering of discrete sources (copper mines) and regional (non-point) sources (sulfide-rich shale) is evaluated by examining the mineralogy and chemistry of weathering products in Great Smoky Mountains National Park, Tennessee, and North Carolina, USA. The elements in copper mine waste, secondary minerals, stream sediments, and waters that are most likely to have negative impacts on aquatic ecosystems are aluminum, copper, zinc, and arsenic because these elements locally exceed toxicity guidelines for surface waters or for stream sediments. Acid-mine drainage has not developed in streams draining inactive copper mines. Acid-rock drainage and chemical weathering processes that accompany debris flows or human disturbances of sulfidic rocks are comparable to processes that develop acid-mine drainage elsewhere. Despite the high rainfall in the mountain range, sheltered areas and intermittent dry spells provide local venues for development of secondary weathering products that can impact aquatic ecosystems.

Environmental Geology↗