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DOE OSTI2020

Materials Data on FeCu3S8 by Materials Project

FeCu3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Fe–S bond lengths are 2.30 Å. Cu+1.67+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.40–2.47 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Fe3+, two equivalent Cu+1.67+, and one S1- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the second S1- site, S1- is bonded to three equivalent Cu+1.67+ and one S1- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen SFeCu2S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.02 Å.

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Materials Data on CuNi3S8 by Materials Project

Ni3CuS8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni2+ is bonded to six S1- atoms to form NiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ni–S bond distances ranging from 2.36–2.40 Å. Cu2+ is bonded to six equivalent S1- atoms to form CuS6 octahedra that share corners with twelve equivalent NiS6 octahedra and corners with six equivalent SCuNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to three equivalent Ni2+ and one S1- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Ni2+, one Cu2+, and one S1- atom to form distorted SCuNi2S tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°. The S–S bond length is 2.07 Å.

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Materials Data on CoTe2 by Materials Project

CoTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Te2- atoms to form corner-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Co–Te bond lengths are 2.60 Å. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Co4+ atoms.

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Materials Data on CoNiSe4 by Materials Project

CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with four equivalent CoSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.40 Å) and four longer (2.42 Å) Co–Se bond lengths. Ni4+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ni–Se bond distances ranging from 2.45–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.

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Materials Data on FeNiS4 by Materials Project

FeNiS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. Ni4+ is bonded to six S+1.75- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ni–S bond distances ranging from 2.34–2.36 Å. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Ni4+, and one S+1.75- atom. The S–S bond length is 2.10 Å. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Ni4+, and one S+1.75- atom. The S–S bond length is 2.20 Å.

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Materials Data on MgMnTe4 by Materials Project

MgMnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six Te+1.50- atoms to form MgTe6 octahedra that share corners with four equivalent MgTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.96 Å) and two longer (2.99 Å) Mg–Te bond lengths. 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 MgTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.89 Å) and four longer (2.91 Å) Mn–Te bond lengths. 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 Mg2+, two equivalent Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å.

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Materials Data on NiRuS4 by Materials Project

RuNiS4 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 NiS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ru–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru6+, one Ni2+, and one S2- atom to form distorted SNiRu2S tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. The S–S bond length is 2.18 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Ni2+, and one S2- atom to form distorted SNi2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.09 Å.

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Materials Data on OsN2 by Materials Project

OsN2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with twelve equivalent OsN6 octahedra and corners with six equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Os–N bond lengths are 2.11 Å. N3- is bonded to three equivalent Os6+ and one N3- atom to form NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra and corners with fifteen equivalent NOs3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.42 Å.

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Materials Data on CrCuS4 by Materials Project

CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 Å.

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Materials Data on CoCuS4 by Materials Project

CoCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–S bond distances ranging from 2.30–2.33 Å. Cu2+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.53 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Co2+, two equivalent Cu2+, and one S1- atom to form distorted SCoCu2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Co2+, one Cu2+, and one S1- atom to form distorted SCo2CuS tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. The S–S bond length is 2.13 Å.

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Materials Data on HfN2 by Materials Project

HfN2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N2- atoms to form HfN6 octahedra that share corners with twelve equivalent HfN6 octahedra and corners with six equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Hf–N bond lengths are 2.21 Å. N2- is bonded to three equivalent Hf4+ and one N2- atom to form NHf3N tetrahedra that share corners with three equivalent HfN6 octahedra and corners with fifteen equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.51 Å.

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Materials Data on GeP2 by Materials Project

GeP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent P2- atoms to form GeP6 octahedra that share corners with twelve equivalent GeP6 octahedra and corners with six equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ge–P bond lengths are 2.54 Å. P2- is bonded to three equivalent Ge4+ and one P2- atom to form PGe3P tetrahedra that share corners with three equivalent GeP6 octahedra and corners with fifteen equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 75°. The P–P bond length is 2.14 Å.

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Materials Data on CoRhS4 by Materials Project

RhCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Rh–S bond distances ranging from 2.38–2.41 Å. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.32 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rh4+, one Co4+, and one S2- atom to form distorted SCoRh2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to one Rh4+, two equivalent Co4+, and one S2- atom to form distorted SCo2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.

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Materials Data on SbTeRu by Materials Project

RuSbTe is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form RuSb3Te3 octahedra that share corners with eight equivalent RuSb3Te3 octahedra, corners with three equivalent TeSbRu3 tetrahedra, and edges with two equivalent RuSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.69 Å) and two longer (2.71 Å) Ru–Sb bond lengths. There are two shorter (2.61 Å) and one longer (2.62 Å) Ru–Te bond lengths. Sb3- is bonded in a 4-coordinate geometry to three equivalent Ru5+ and one Te2- atom. The Sb–Te bond length is 2.93 Å. Te2- is bonded to three equivalent Ru5+ and one Sb3- atom to form distorted TeSbRu3 tetrahedra that share corners with three equivalent RuSb3Te3 octahedra, corners with four equivalent TeSbRu3 tetrahedra, and an edgeedge with one TeSbRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–80°.

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Materials Data on CdSe2 by Materials Project

CdSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se1- atoms to form CdSe6 octahedra that share corners with twelve equivalent CdSe6 octahedra and corners with six equivalent SeCd3Se tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cd–Se bond lengths are 2.85 Å. Se1- is bonded to three equivalent Cd2+ and one Se1- atom to form distorted SeCd3Se tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with fifteen equivalent SeCd3Se tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Se–Se bond length is 2.40 Å.

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Materials Data on MgO2 by Materials Project

MgO2 is pyrite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.11 Å. O is bonded in a 4-coordinate geometry to three equivalent Mg and one O atom. The O–O bond length is 1.49 Å.

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Materials Data on FeSe2 by Materials Project

FeSe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Se+1.50- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Fe–Se bond lengths are 2.40 Å. Se+1.50- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.

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Materials Data on FeNiTe4 by Materials Project

FeNiTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six Te+1.75- atoms to form FeTe6 octahedra that share corners with four equivalent FeTe6 octahedra and corners with eight equivalent NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Fe–Te bond distances ranging from 2.54–2.59 Å. Ni4+ is bonded to six Te+1.75- atoms to form NiTe6 octahedra that share corners with four equivalent NiTe6 octahedra and corners with eight equivalent FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are four shorter (2.64 Å) and two longer (2.67 Å) Ni–Te bond lengths. There are two inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni4+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.

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