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DOE OSTI2020

Materials Data on TlFeSe2 by Materials Project

TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWF5 by Materials Project

WZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.11 Å) and two longer (2.14 Å) W–F bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.92–2.51 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent W3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one W3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrF5 by Materials Project

CrF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr5+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There is two shorter (1.77 Å) and four longer (1.94 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 3.01 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 2.79 Å. In the third F1- site, F1- is bonded in a 10-coordinate geometry to ten F1- atoms. Both F–F bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrO3 by Materials Project

IrO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ir is bonded to six O atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ir–O bond distances ranging from 1.88–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm2Br5 by Materials Project

LiSm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–Br bond distances ranging from 2.55–3.10 Å. Sm2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.81–3.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sm2+ atoms to form distorted BrSm4 trigonal pyramids that share corners with eight equivalent BrLiSm3 tetrahedra, edges with two equivalent BrLiSm3 tetrahedra, and edges with two equivalent BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sm2+ atoms. In the third Br1- site, Br1- is bonded to one Li1+ and three equivalent Sm2+ atoms to form distorted BrLiSm3 tetrahedra that share corners with three equivalent BrLiSm3 tetrahedra, corners with four equivalent BrSm4 trigonal pyramids, edges with two equivalent BrLiSm3 tetrahedra, and an edgeedge with one BrSm4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2PbSe4 by Materials Project

PbGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.25 Å) and four longer (3.29 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIn2Cl5 by Materials Project

SmIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven Cl1- atoms to form edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.75–2.83 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.20–3.29 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sm3+ and two equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sm3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sm3+ and four equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrO3 by Materials Project

IrO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ir is bonded to six O atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Ir–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ir atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.37 Å) Cu–S bond lengths. In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.88 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSbO4 by Materials Project

SbTaO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.26 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2S3 by Materials Project

Ga2S3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O6 by Materials Project

MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CuO6 by Materials Project

CuTa2O6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiHO2 by Materials Project

NiOOH crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ni3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ni3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaV12O32 by Materials Project

Li2CaV12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.59 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–O bond distances ranging from 2.30–2.38 Å. There are nine inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.43 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.35 Å. In the sixth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.39 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIO4 by Materials Project

CdO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd is bonded to six O atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.94 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one I atom. The O–I bond length is 1.99 Å. I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Se3 by Materials Project

Ga2Se3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.37–2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗