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At least 217 records · Page 12

Materials Data on CdS2 by Materials Project

CdS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S1- atoms to form CdS6 octahedra that share corners with twelve equivalent CdS6 octahedra and corners with six equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Cd–S bond lengths are 2.74 Å. S1- is bonded to three equivalent Cd2+ and one S1- atom to form SCd3S tetrahedra that share corners with three equivalent CdS6 octahedra and corners with fifteen equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 73°. The S–S bond length is 2.09 Å.

36 MATERIALS SCIENCE↗

Materials Data on FeNiSe4 by Materials Project

FeNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Se+1.75- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–Se bond distances ranging from 2.37–2.41 Å. Ni4+ is bonded to six Se+1.75- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are four shorter (2.46 Å) and two longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on UC2 by Materials Project

UC2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. U6+ is bonded to six equivalent C3- atoms to form UC6 octahedra that share corners with twelve equivalent UC6 octahedra and corners with six equivalent CU3C tetrahedra. The corner-sharing octahedral tilt angles are 72°. All U–C bond lengths are 2.36 Å. C3- is bonded to three equivalent U6+ and one C3- atom to form CU3C tetrahedra that share corners with three equivalent UC6 octahedra and corners with fifteen equivalent CU3C tetrahedra. The corner-sharing octahedral tilt angles are 69°. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗

Materials Data on CoSeS by Materials Project

CoSeS is pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form corner-sharing CoSe3S3 octahedra. The corner-sharing octahedral tilt angles are 63°. All Co–Se bond lengths are 2.40 Å. All Co–S bond lengths are 2.31 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one S2- atom. The Se–S bond length is 2.39 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one Se2- atom.

36 MATERIALS SCIENCE↗

Materials Data on Sb8Pd3Au by Materials Project

Pd3AuSb8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd2+ is bonded to six Sb+0.62- atoms to form PdSb6 octahedra that share corners with four equivalent AuSb6 octahedra, corners with eight equivalent PdSb6 octahedra, and corners with two equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Pd–Sb bond distances ranging from 2.71–2.74 Å. Au1- is bonded to six equivalent Sb+0.62- atoms to form AuSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded to three equivalent Pd2+ and one Sb+0.62- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with three equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å. In the second Sb+0.62- site, Sb+0.62- is bonded in a 4-coordinate geometry to two equivalent Pd2+, one Au1-, and one Sb+0.62- atom. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗

Materials Data on CoRuS4 by Materials Project

RuCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Ru–S bond lengths are 2.36 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with four equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Co–S bond distances ranging from 2.30–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ru6+, one Co2+, and one S2- atom. The S–S bond length is 2.19 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Co2+, and one S2- atom to form distorted SCo2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with seven equivalent SCo2RuS tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.

36 MATERIALS SCIENCE↗

Materials Data on MnCuSe4 by Materials Project

MnCuSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra and corners with eight equivalent CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–Se bond distances ranging from 2.58–2.64 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with four equivalent CuSe6 octahedra and corners with eight equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Cu–Se bond distances ranging from 2.59–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn7+, one Cu1+, and one Se2- atom. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mn7+, two equivalent Cu1+, and one Se2- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗

Materials Data on NiSeS by Materials Project

NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form NiSe3S3 octahedra that share corners with twelve equivalent NiSe3S3 octahedra, corners with three equivalent SeNi3S tetrahedra, and corners with three equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–Se bond lengths are 2.47 Å. All Ni–S bond lengths are 2.37 Å. Se2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SeNi3S tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SeNi3S tetrahedra, and corners with nine equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.32 Å. S2- is bonded to three equivalent Ni4+ and one Se2- atom to form distorted SNi3Se tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SNi3Se tetrahedra, and corners with nine equivalent SeNi3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

36 MATERIALS SCIENCE↗

Materials Data on Li4NbCr(TeO6)2 by Materials Project

Li4NbCr(TeO6)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form distorted corner-sharing OLi2CrTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ZnSe2 by Materials Project

ZnSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent Se1- atoms to form ZnSe6 octahedra that share corners with twelve equivalent ZnSe6 octahedra and corners with six equivalent SeZn3Se tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Zn–Se bond lengths are 2.68 Å. Se1- is bonded to three equivalent Zn2+ and one Se1- atom to form distorted SeZn3Se tetrahedra that share corners with three equivalent ZnSe6 octahedra and corners with fifteen equivalent SeZn3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–Se bond length is 2.40 Å.

36 MATERIALS SCIENCE↗

Materials Data on MnZnTe4 by Materials Project

MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗

Materials Data on RuRhS4 by Materials Project

RuRhS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ru–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.40 Å) and two longer (2.41 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru5+, one Rh3+, and one S2- atom to form distorted SRu2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. The S–S bond length is 2.27 Å. In the second S2- site, S2- is bonded to one Ru5+, two equivalent Rh3+, and one S2- atom to form distorted SRuRh2S tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.27 Å.

36 MATERIALS SCIENCE↗

Materials Data on FeCo3S8 by Materials Project

FeCo3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.27 Å. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.30 Å) and four longer (2.31 Å) Co–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Co2+, and one S1- atom. The S–S bond length is 2.17 Å. In the second S1- site, S1- is bonded to three equivalent Co2+ and one S1- atom to form distorted SCo3S tetrahedra that share corners with three equivalent CoS6 octahedra and corners with three equivalent SCo3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. The S–S bond length is 2.11 Å.

36 MATERIALS SCIENCE↗

Materials Data on LiFeF3 by Materials Project

LiFeF3 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 tetrahedra that share corners with six FeF6 octahedra, corners with four equivalent LiF5 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.93–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.08–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NiTe2 by Materials Project

NiTe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent Te2- atoms to form corner-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ni–Te bond lengths are 2.63 Å. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗

Economic Extraction, Recovery and Upgrading of Rare Earth Elements from Coal-Based Resources (Final Report)

The overall objective of this project is to produce a rare earth elements product with greater than 8% rare earth elements from coal-based resources using an economically viable and environmentally benign processing methodology. The objective of the coal processing work will be to acquire appropriate coal feed and produce a viable clean coal product, a concentrated REE feed stream, and a pyrite stream (where available) that can be used to enhance leaching. The objective of the bio-oxidation portion of the project is to utilize bacteria to oxidize sulfide minerals and ferrous ions to ferric ions to accelerate leaching and remove the sulfides to prevent future acid mine drainage and related liabilities. The objective of the solution conditioning work is to remove iron and control leaching solution conditions to facilitate extraction of REEs without significant thorium extraction. The objective of the column leaching work is to engineer/model and simulate heap leaching to demonstrate low-cost extraction of REEs from coal-based resources. The objective of the solvent extraction work is to selectively extract and recover through controlled stripping of REEs that are solubilized through leaching. The objective of the precipitation portion of the project is to recover the REEs from the solvent extraction stripping solutions and dry them to achieve the final product of rare earth elements that is > 8 % REEs. The objective of the technical, economic, and environmental analysis is to determine the overall viability of the processing approach that is demonstrated in this project

01 COAL, LIGNITE, AND PEAT↗

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗