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DOE OSTI2020

Materials Data on ZnInGaO4 by Materials Project

InGaZnO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO5 tetrahedra, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.01–2.53 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO5 tetrahedra, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra, a cornercorner with one OZnGa3 trigonal pyramid, and edges with three equivalent OIn3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra, corners with three equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted OZnGa3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra and edges with three equivalent OZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Al4InAgSe8 by Materials Project

AgInAl4Se8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–Se bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.51 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiInSe2 by Materials Project

LiInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.84 Å) Li–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.84 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi2In4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent In3+ atoms to form SeLi4In2 octahedra that share corners with six equivalent SeLi4In2 octahedra and edges with twelve SeLi2In4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on InCuTe2 by Materials Project

CuInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on InBiS3 by Materials Project

BiInS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of In–S bond distances ranging from 2.63–2.75 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent InS6 octahedra, edges with three equivalent InS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent In3+ and two equivalent Bi3+ atoms to form edge-sharing SIn3Bi2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent In3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li3InN2 by Materials Project

Li3InN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.49 Å. In3+ is bonded to four N3- atoms to form corner-sharing InN4 tetrahedra. There are one shorter (2.19 Å) and three longer (2.21 Å) In–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent In3+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InAgS2 by Materials Project

AgInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.64 Å) Ag–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.61 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SIn3Ag tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SInAg3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ZrInCuS4 by Materials Project

ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.74 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr4+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr4+, one Cu1+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Te3 by Materials Project

In2Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In2Te3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.93 Å) and three longer (3.20 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent In3+ atoms to form edge-sharing TeIn6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2InGaO5 by Materials Project

Ba2InGaO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.17 Å) and two longer (2.35 Å) In–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one In3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al4InAgS8 by Materials Project

AgInAl4S8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.44 Å) and three longer (2.45 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.55 Å) and three longer (2.66 Å) In–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.35 Å) and one longer (2.42 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.35–2.60 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+, one In3+, and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsInH2(SeO4)2 by Materials Project

CsIn(SeO4)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CsIn(SeO4)2 framework. In the CsIn(SeO4)2 framework, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.65 Å. In3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) In–O bond lengths. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on In(BiSe2)3 by Materials Project

InBiSe3Bi2Se3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction and three InBiSe3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In each InBiSe3 sheet, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.73 Å) and three longer (3.01 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.88 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2NbInO7 by Materials Project

Sm2InNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.26–2.73 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.16 Å) and four longer (2.20 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra and an edgeedge with one OSm2In2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OSm2In2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+, one Nb5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiCr4InS8 by Materials Project

LiCr4InS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.35 Å) and one longer (2.49 Å) Li–S bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent CrS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.33 Å) and one longer (2.39 Å) Cr–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent CrS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.57 Å) and three longer (2.66 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one In3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InGaCuO4 by Materials Project

CuInGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.98–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.28 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on LiInS2 by Materials Project

LiInS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Li–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SLi2In2 tetrahedra.

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DOE OSTI2020

Materials Data on LiInO2 by Materials Project

LiInO2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.19–2.70 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

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