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DOE OSTI2020

Materials Data on In2AsPt8 by Materials Project

Pt8In2As crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pt+0.38- sites. In the first Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent InPt12 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn4Pt8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.87 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 2.86 Å. In the second Pt+0.38- site, Pt+0.38- is bonded in a 4-coordinate geometry to two equivalent Pt+0.38-, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.89 Å. Both Pt–As bond lengths are 2.55 Å. In the third Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight equivalent PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with nine PtIn4Pt8 cuboctahedra. All Pt–In bond lengths are 2.86 Å. In3+ is bonded to twelve Pt+0.38- atoms to form InPt12 cuboctahedra that share corners with eight equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, faces with five equivalent InPt12 cuboctahedra, and faces with eight PtIn4Pt8 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.38- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaInO3 by Materials Project

LaInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.01 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of In–O bond distances ranging from 2.19–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent In3+ atoms to form distorted corner-sharing OLa2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In6ReO12 by Materials Project

In6ReO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Re6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In2Si2O7 by Materials Project

In2Si2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with six equivalent InO8 hexagonal bipyramids and edges with six equivalent SiO6 octahedra. There are two shorter (2.07 Å) and six longer (2.40 Å) In–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and edges with six equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(InP2)2 by Materials Project

Ba3(InP2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form BaP6 octahedra that share corners with ten equivalent BaP6 octahedra, corners with four equivalent InP4 tetrahedra, edges with two equivalent BaP6 octahedra, edges with four equivalent InP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Ba–P bond distances ranging from 3.19–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with seven BaP6 octahedra, corners with six equivalent InP4 tetrahedra, edges with six equivalent BaP6 octahedra, edges with three equivalent InP4 tetrahedra, and a faceface with one BaP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Ba–P bond distances ranging from 3.18–3.75 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with eight BaP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with five BaP6 octahedra, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PBa4In2 pentagonal pyramids. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiInSe2 by Materials Project

LiInSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight equivalent InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.60 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SeLi2In2 tetrahedra.

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Materials Data on Ba3In2O6 by Materials Project

Ba3In2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.17 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(InTe2)2 by Materials Project

Sr(InTe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.51 Å) and four longer (3.58 Å) Sr–Te bond lengths. In3+ is bonded to four Te2- atoms to form edge-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Sr2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing TeSr2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on In2CuO4 by Materials Project

CuIn2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.59 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In(Mo3Se4)2 by Materials Project

In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.96 Å) and six longer (3.29 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(InTe2)2 by Materials Project

Ba(InTe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.64 Å) and four longer (3.69 Å) Ba–Te bond lengths. In3+ is bonded to four Te2- atoms to form edge-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on InAgS2 by Materials Project

AgInS2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In6TeO12 by Materials Project

In6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.72 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3InS3 by Materials Project

Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInBr4 by Materials Project

KInBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.60 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(IO3)3 by Materials Project

In(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three In(IO3)3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3In2Cl9 by Materials Project

Cs3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent InCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent InCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.99 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. There are three shorter (2.47 Å) and three longer (2.68 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗