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DOE OSTI2020

Materials Data on Mg2Ni3O8 by Materials Project

Mg2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co3O8 by Materials Project

Ca2Co3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CoO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.86–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OCaCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ni3O8 by Materials Project

Ca2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven NiO6 octahedra, edges with three NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.88 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.86–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2SbO6 by Materials Project

TaZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.23–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SbWO6 by Materials Project

WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.01–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent W5+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2SnO6 by Materials Project

TaZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.13 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sn–O bond distances ranging from 2.15–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Sn3+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2MoO6 by Materials Project

TaMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mo–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are three shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2WO6 by Materials Project

TaWZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of W–O bond distances ranging from 2.15–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 67–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SbWO6 by Materials Project

WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.10 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Zn–O bond distances ranging from 1.99–2.09 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 2.24–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to one W5+, two equivalent Zn2+, and one Sb3+ atom to form distorted corner-sharing OZn2SbW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2MoWO6 by Materials Project

WMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of W–O bond distances ranging from 1.98–2.09 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Zn–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W2+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one W2+, one Mo6+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2MoW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SnIrO6 by Materials Project

IrZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ir–O bond distances ranging from 2.01–2.07 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+, two equivalent Zn2+, and one Sn4+ atom to form distorted corner-sharing OZn2SnIr tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2IrWO6 by Materials Project

WIrZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of W–O bond distances ranging from 1.97–2.09 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2IrW tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W4+, one Ir4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗