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DOE OSTI2020

Materials Data on CoNiS4 by Materials Project

CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Co–S bond lengths are 2.31 Å. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+, two equivalent Ni4+, and one S2- atom to form distorted SCoNi2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to two equivalent Co4+, one Ni4+, and one S2- atom to form distorted SCo2NiS tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.15 Å.

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Materials Data on LiTa2CuO6 by Materials Project

LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.31 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OLiTa2Cu tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ta5+, and one Cu1+ atom.

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Materials Data on ZnS2 by Materials Project

ZnS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent S1- atoms to form ZnS6 octahedra that share corners with twelve equivalent ZnS6 octahedra and corners with six equivalent SZn3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Zn–S bond lengths are 2.55 Å. S1- is bonded to three equivalent Zn2+ and one S1- atom to form distorted SZn3S tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with fifteen equivalent SZn3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.08 Å.

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DOE OSTI2020

Materials Data on CuSeS by Materials Project

CuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Se1- and three equivalent S2- atoms to form CuSe3S3 octahedra that share corners with twelve equivalent CuSe3S3 octahedra, corners with three equivalent SeCu3S tetrahedra, and corners with three equivalent SCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Cu–Se bond lengths are 2.56 Å. All Cu–S bond lengths are 2.49 Å. Se1- is bonded to three equivalent Cu3+ and one S2- atom to form SeCu3S tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SeCu3S tetrahedra, and corners with nine equivalent SCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–S bond length is 2.22 Å. S2- is bonded to three equivalent Cu3+ and one Se1- atom to form distorted SCu3Se tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SCu3Se tetrahedra, and corners with nine equivalent SeCu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.

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Materials Data on CoNiTe4 by Materials Project

CoNiTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with four equivalent CoTe6 octahedra and corners with eight equivalent NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are two shorter (2.57 Å) and four longer (2.60 Å) Co–Te bond lengths. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with four equivalent NiTe6 octahedra and corners with eight equivalent CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ni–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom.

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Materials Data on IrS2 by Materials Project

IrS2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent S2- atoms to form corner-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–S bond lengths are 2.37 Å. S2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.

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Materials Data on FeCoS4 by Materials Project

FeCoS4 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 CoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. Co4+ is bonded to six S+1.75- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.29 Å) and four longer (2.30 Å) Co–S bond lengths. 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 two equivalent Fe3+ and one Co4+ atom. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Co4+, and one S+1.75- atom. The S–S bond length is 2.16 Å.

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Materials Data on BiSbPt by Materials Project

PtBiSb is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Sb1- atoms to form PtBi3Sb3 octahedra that share corners with twelve equivalent PtBi3Sb3 octahedra, corners with three equivalent BiSbPt3 trigonal pyramids, and corners with three equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.84 Å. All Pt–Sb bond lengths are 2.72 Å. Bi3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted BiSbPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent BiSbPt3 trigonal pyramids, and corners with nine equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Sb bond length is 2.94 Å. Sb1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent SbBiPt3 trigonal pyramids, and corners with nine equivalent BiSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

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Materials Data on RuSeS by Materials Project

RuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form RuSe3S3 octahedra that share corners with twelve equivalent RuSe3S3 octahedra, corners with three equivalent SeRu3S tetrahedra, and corners with three equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ru–Se bond lengths are 2.48 Å. All Ru–S bond lengths are 2.39 Å. Se2- is bonded to three equivalent Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SeRu3S tetrahedra, and corners with nine equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.38 Å. S2- is bonded to three equivalent Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SRu3Se tetrahedra, and corners with nine equivalent SeRu3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

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Materials Data on Ru2SeS3 by Materials Project

Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to one Se2- and five S2- atoms to form RuSeS5 octahedra that share corners with twelve RuSeS5 octahedra, a cornercorner with one SeRu3S tetrahedra, and corners with five SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. The Ru–Se bond length is 2.45 Å. There are a spread of Ru–S bond distances ranging from 2.36–2.41 Å. In the second Ru4+ site, Ru4+ is bonded to two equivalent Se2- and four S2- atoms to form RuSe2S4 octahedra that share corners with twelve RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with four SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are one shorter (2.44 Å) and one longer (2.45 Å) Ru–Se bond lengths. There are a spread of Ru–S bond distances ranging from 2.35–2.40 Å. Se2- is bonded to three Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with thirteen SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. The Se–S bond length is 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three RuSeS5 octahedra, corners with five equivalent SeRu3S tetrahedra, and corners with ten SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. In the second S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°. The S–S bond length is 2.27 Å. In the third S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.

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Materials Data on CuTe2 by Materials Project

CuTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent Te1- atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Cu–Te bond lengths are 2.75 Å. Te1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te1- atom. The Te–Te bond length is 2.86 Å.

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Materials Data on MgSe2 by Materials Project

MgSe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se1- atoms to form MgSe6 octahedra that share corners with twelve equivalent MgSe6 octahedra and corners with six equivalent SeMg3Se tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Mg–Se bond lengths are 2.75 Å. Se1- is bonded to three equivalent Mg2+ and one Se1- atom to form distorted SeMg3Se tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with fifteen equivalent SeMg3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–Se bond length is 2.41 Å.

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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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DOE OSTI2020

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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