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DOE OSTI2020

Materials Data on AlInO3 by Materials Project

InAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2In2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Al3+ atoms.

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Materials Data on In2B(PO4)3 by Materials Project

In2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one InO6 octahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) In–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AlInSb2 by Materials Project

InAlSb2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent AlSb4 tetrahedra. There are three shorter (2.82 Å) and one longer (2.87 Å) In–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent AlSb4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.75 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to three equivalent In3+ and one Al3+ atom to form corner-sharing SbAlIn3 tetrahedra. In the second Sb3- site, Sb3- is bonded to one In3+ and three equivalent Al3+ atoms to form corner-sharing SbAl3In tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on InAgSe2 by Materials Project

AgInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ag–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 AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of corner and edge-sharing SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag4 octahedra that share corners with six equivalent SeIn2Ag4 octahedra and edges with twelve SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on InAgSeS by Materials Project

AgIn(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AgSe2S2 tetrahedra that share corners with four equivalent AgSe2S2 tetrahedra and corners with eight equivalent InSe2S2 tetrahedra. Both Ag–Se bond lengths are 2.68 Å. Both Ag–S bond lengths are 2.60 Å. In3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form InSe2S2 tetrahedra that share corners with four equivalent InSe2S2 tetrahedra and corners with eight equivalent AgSe2S2 tetrahedra. Both In–Se bond lengths are 2.63 Å. Both In–S bond lengths are 2.53 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag2 tetrahedra that share corners with four equivalent SeIn2Ag2 tetrahedra and corners with eight equivalent SIn2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag2 tetrahedra that share corners with four equivalent SIn2Ag2 tetrahedra and corners with eight equivalent SeIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TaInBi2O7 by Materials Project

Bi2InTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OIn2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms.

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Materials Data on Zn3InGaO6 by Materials Project

InGaO3(ZnO)3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3Ga tetrahedra and edges with three equivalent OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CsInCuF6 by Materials Project

CsCuInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent CuF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Cs–F bond distances ranging from 3.27–3.44 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–73°. There are two shorter (1.94 Å) and four longer (2.09 Å) Cu–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2In2Se5 by Materials Project

Mn2In2Se5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mn2In2Se5 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent MnSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with nine equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.68 Å) and three longer (2.83 Å) Mn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MnSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.57 Å) and three longer (2.66 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one In3+ atom to form distorted SeMn3In tetrahedra that share corners with three equivalent SeMn6 octahedra, corners with six equivalent SeMn3In tetrahedra, and edges with three equivalent SeMn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form SeMn6 octahedra that share corners with six equivalent SeMn3In tetrahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SeMn3In tetrahedra.

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Materials Data on InAgSnS4 by Materials Project

AgInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.54 Å) and two longer (2.55 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.65 Å) and two longer (2.68 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.59 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one In3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SIn2AgSn trigonal pyramids.

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Materials Data on In2S3 by Materials Project

In2S3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.41–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms.

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Materials Data on La3InCoS7 by Materials Project

La3CoInS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.44 Å) and three longer (2.52 Å) Co–S bond lengths. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.47 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Co2+ atoms to form distorted SLa3Co2 square pyramids that share corners with two equivalent SLa3Co2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four equivalent SLa3Co2 square pyramids, and faces with two equivalent SLa3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the third S2- site, S2- is bonded to three equivalent La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.

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Materials Data on InS2 by Materials Project

InS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. In3+ is bonded in a 4-coordinate geometry to nine S+1.50- atoms. There are a spread of In–S bond distances ranging from 2.67–3.22 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to five equivalent In3+ atoms. In the second S+1.50- site, S+1.50- is bonded to four equivalent In3+ and four equivalent S+1.50- atoms to form a mixture of distorted corner, edge, and face-sharing SIn4S4 hexagonal bipyramids. All S–S bond lengths are 2.58 Å.

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Materials Data on MnCrInS4 by Materials Project

MnInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.47 Å) Cr–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are two shorter (2.39 Å) and two longer (2.43 Å) Mn–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 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 one Cr3+, one Mn2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Mn2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InRhO3 by Materials Project

RhInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are four shorter (2.05 Å) and two longer (2.13 Å) Rh–O bond lengths. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on InFeCoO4 by Materials Project

InFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.01 Å) and two longer (2.07 Å) Co–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one In3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Co2+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgInS3 by Materials Project

MgInS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent InS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.67 Å. In3+ is bonded to four S+1.67- atoms to form InS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent In3+ atoms to form edge-sharing SMg2In2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In2CuS4 by Materials Project

CuIn2S4 is Spinel structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms.

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