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DOE OSTI2020

Materials Data on Nd3HoZr4O14 by Materials Project

HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.57 Å) Ho–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Nd3+ atoms to form ONd3Ho tetrahedra that share corners with sixteen ONd3Ho tetrahedra and edges with six ONdHoZr2 tetrahedra. In the second O2- site, O2- is bonded to one Ho3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONdHoZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.

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Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.31 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.90 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to two Ni3+ atoms.

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Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 1.81 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 2.01 Å. F1- is bonded in a distorted bent 150 degrees geometry to two Ni3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2O3 by Materials Project

Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on SnF3 by Materials Project

SnF3 is High-temperature superconductor-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.01 Å. In the second Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.39 Å. F1- is bonded in a linear geometry to two Sn3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTlCl3 by Materials Project

KTlCl3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTlBr3 by Materials Project

KTlBr3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one TlBr3 framework. In the TlBr3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.07 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTlF3 by Materials Project

KTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlF3 framework. In the TlF3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.59 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.20 Å. F is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KInI3 by Materials Project

KInI3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one InI3 framework. In the InI3 framework, there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.19 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded in a linear geometry to two In2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaMg30ZnO32 by Materials Project

BaMg30ZnO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.41 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.22 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.27 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Zn octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.16 Å. In the fifth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Zn octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.23 Å) and two longer (2.24 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to one Ba2+, four equivalent Mg2+, and one Zn2+ atom to form OBaMg4Zn octahedra that share corners with six OBaMg4Zn octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg4Zn octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on V20Ga2Ge3S40 by Materials Project

V20Ga2Ge3S40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent V+3.10+ sites. In the first V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the second V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the fourth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the fifth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the sixth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the seventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the eighth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GeS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the ninth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the tenth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Ge–S bond lengths are 2.29 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Ge–S bond lengths are 2.29 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the eleventh S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the twelfth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the thirteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the seventeenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the eighteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the nineteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the twentieth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Eu(Sb3Os)4 by Materials Project

Eu(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three europium molecules and one OsSb3 framework. In the OsSb3 framework, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. In the second Os2- site, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgCd3(CO3)4 by Materials Project

MgCd3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.32 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are three shorter (2.33 Å) and three longer (2.37 Å) Cd–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W7(OF5)6 by Materials Project

W7(OF5)6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three W7(OF5)6 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six equivalent O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All W–O bond lengths are 1.94 Å. In the second W6+ site, W6+ is bonded to one O2- and five F1- atoms to form corner-sharing WOF5 octahedra. The corner-sharing octahedral tilt angles are 30°. The W–O bond length is 1.92 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) W–F bond length. O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3N4Cl4O by Materials Project

Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYMg30O32 by Materials Project

KMg30YO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.36 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.24 Å) Y–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.10 Å) and two longer (2.16 Å) O–Mg bond lengths. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All O–Mg bond lengths are 2.21 Å. In the eighth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 1.96 Å. In the ninth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 1.96–2.18 Å. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.18 Å. In the thirteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.13 Å) and two longer (2.18 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10CuAgS16 by Materials Project

AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.39 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one AgS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.72 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All In–S bond lengths are 2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.

36 MATERIALS SCIENCE↗