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DOE OSTI2020

Materials Data on Ba(InSe2)2 by Materials Project

BaIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.48 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.47 Å) Ba–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(InS2)2 by Materials Project

SrIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.24 Å) Sr–S bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.12 Å) and four longer (3.27 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.14–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the second S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(InS2)2 by Materials Project

BaIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Ba–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SBa2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InTeCl by Materials Project

InTeCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form distorted edge-sharing InTe3Cl tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. The In–Cl bond length is 2.43 Å. In the second In3+ site, In3+ is bonded in a 1-coordinate geometry to three Te2- and two equivalent Cl1- atoms. There are a spread of In–Te bond distances ranging from 2.83–2.94 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) In–Cl bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three In3+ and one Cl1- atom. The Te–Cl bond length is 3.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on TiIn2O5 by Materials Project

In2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–O bond distances ranging from 2.22–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the third O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with eight OTiIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Pt3 by Materials Project

Pt3In2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six Pt2- and five In3+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.98 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six equivalent Pt2- and five In3+ atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third In3+ site, In3+ is bonded in a distorted q6 geometry to nine Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsBaIn2(PO4)3 by Materials Project

CsBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.29 Å. Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrIn2O4 by Materials Project

SrIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OSr2In3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on La3InS6 by Materials Project

La3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.05 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.22 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.87–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form distorted InS4 tetrahedra that share corners with two equivalent LaS7 pentagonal bipyramids. There are two shorter (2.47 Å) and two longer (2.52 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, edges with four equivalent SLa4In square pyramids, and edges with three SLa5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share a cornercorner with one SLa4In square pyramid, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa3In trigonal pyramids, edges with two equivalent SLa4In square pyramids, and edges with five SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, a cornercorner with one SLa3In2 trigonal bipyramid, corners with two equivalent SLa3In trigonal pyramids, an edgeedge with one SLa4In square pyramid, edges with four SLa3In2 trigonal bipyramids, and a faceface with one SLa3In trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on In2(SO4)3 by Materials Project

In2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.16 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2In2S5 by Materials Project

Zn2In2S5 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn2In2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.35 Å) and one longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.25 Å) and three longer (2.42 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.72 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2In2S5 by Materials Project

Zn2In2S5 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Zn2In2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.42 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.35 Å) and one longer (2.53 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the fifth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In2PbS4 by Materials Project

PbIn2S4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zn3(InS3)2 by Materials Project

Zn3In2S6 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn3In2S6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.35 Å) and one longer (2.52 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.40 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.62 Å) and three longer (2.69 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.51 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the sixth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.

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DOE OSTI2020

Materials Data on Li3In2(PO4)3 by Materials Project

Li3In2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two InO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one P5+ atom to form distorted corner-sharing OLi2InP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(InTe2)2 by Materials Project

MnIn2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five InTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–Te bond distances ranging from 2.90–3.04 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are one shorter (2.83 Å) and three longer (2.85 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two In3+ atoms to form distorted TeMn2In2 tetrahedra that share corners with two equivalent TeMn2In2 tetrahedra, corners with five equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn3In trigonal pyramid. In the fourth Te2- site, Te2- is bonded to three equivalent Mn2+ and one In3+ atom to form TeMn3In trigonal pyramids that share corners with five equivalent TeMn2In2 tetrahedra, corners with six equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4SnS8 by Materials Project

SnIn4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent SnS6 octahedra and corners with nine equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.51 Å) and three longer (2.55 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.52 Å) and three longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent 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 three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn3Sn tetrahedra.

36 MATERIALS SCIENCE↗