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DOE OSTI2020

Materials Data on Ba3InIrRuO9 by Materials Project

Ba3RuIrInO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (2.95 Å) and three longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.02 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ir–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir4+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InHO2 by Materials Project

InOOH crystallizes in the cubic P2_13 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.19 Å) and three longer (2.28 Å) In–O bond lengths. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent In3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent In3+ and one H1+ atom to form distorted corner-sharing OIn3H trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4In2Te2Se5 by Materials Project

Ba4In2Te2Se5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two 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 3.22–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five Se2- atoms. All Ba–Te bond lengths are 4.06 Å. There are one shorter (3.27 Å) and four longer (3.45 Å) Ba–Se bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form edge-sharing InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.85 Å. Both In–Se bond lengths are 2.59 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4InSbCl12 by Materials Project

Rb4InSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with two equivalent InCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.47–3.91 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) In–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sb–Cl bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing ClRb4In square pyramids.

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Materials Data on InSb3Pb4O13 by Materials Project

InPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.29 Å) and six longer (2.69 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.78 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one In3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one In3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.

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Materials Data on In2O3 by Materials Project

In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of In–O bond distances ranging from 2.16–2.33 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 distorted corner and edge-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on InAgSe2 by Materials Project

AgInSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.75 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.76 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SeIn3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SeInAg3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on AlInGaSb3 by Materials Project

InGaAlSb3 is Stannite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) In–Sb bond lengths. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Ga–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra, corners with four equivalent GaSb4 tetrahedra, and corners with four equivalent AlSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Al–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2In2 tetrahedra. In the second Sb3- site, Sb3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing SbIn2Ga2 tetrahedra. In the third Sb3- site, Sb3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2Ga2 tetrahedra.

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Materials Data on AlInCuO4 by Materials Project

InAlCuO4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 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 AlO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.19 Å) and three longer (2.25 Å) In–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent AlO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OAlCu3 tetrahedra and a cornercorner with one OAl3Cu trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Cu2+ and one Al3+ atom to form OAlCu3 tetrahedra that share corners with nine OAlCu3 tetrahedra and edges with three equivalent OAl3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form OAl3Cu trigonal pyramids that share a cornercorner with one OIn3Cu tetrahedra, corners with six equivalent OAl3Cu trigonal pyramids, and edges with three equivalent OAlCu3 tetrahedra.

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Materials Data on Sr2TaInO6 by Materials Project

Sr2TaInO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.88 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. All Ta–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.17 Å) and four longer (2.18 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 four equivalent Sr2+, one Ta5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ta5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on In2GaAs3 by Materials Project

In2GaAs3 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–As bond lengths. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Ga–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the second As3- site, As3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing AsIn2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CdIn2(SeS)2 by Materials Project

CdIn2S2Se2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd–Se bond lengths are 2.63 Å. In3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form InSe3S3 octahedra that share corners with six CdS4 tetrahedra and edges with six equivalent InSe3S3 octahedra. All In–Se bond lengths are 2.77 Å. All In–S bond lengths are 2.68 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids. S2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on V6InS8 by Materials Project

InV6S8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent V+2.17+ sites. In the first V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (3.00 Å) and three longer (3.23 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

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Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent In3+ and six equivalent S2- atoms to form distorted TlIn2S6 hexagonal bipyramids that share corners with two equivalent TlIn2S6 hexagonal bipyramids, corners with six equivalent STl3InS trigonal bipyramids, edges with six equivalent TlIn2S6 hexagonal bipyramids, and edges with two equivalent STl3InS trigonal bipyramids. Both Tl–In bond lengths are 3.26 Å. There are four shorter (3.20 Å) and two longer (3.23 Å) Tl–S bond lengths. In3+ is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both In–S bond lengths are 3.04 Å. S2- is bonded to three equivalent Tl1+, one In3+, and one S2- atom to form distorted STl3InS trigonal bipyramids that share corners with three equivalent TlIn2S6 hexagonal bipyramids, corners with ten equivalent STl3InS trigonal bipyramids, an edgeedge with one TlIn2S6 hexagonal bipyramid, and edges with three equivalent STl3InS trigonal bipyramids. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
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Materials Data on In2Ag3SbSe6 by Materials Project

Ag3In2SbSe6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent SbSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.85 Å) and three longer (2.86 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Se bond lengths are 2.91 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.82 Å) and three longer (2.84 Å) In–Se bond lengths. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Se bond lengths are 2.89 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.01 Å) and four longer (2.15 Å) In–O bond lengths. There are two 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 corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3InP4 by Materials Project

Sc3InP4 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Sc–P bond lengths. In the second Sc3+ site, Sc3+ is bonded to four P3- atoms to form corner-sharing ScP4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Sc–P bond lengths. In the third Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.57 Å) Sc–P bond lengths. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six ScP4 tetrahedra and corners with six equivalent InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the second P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the third P3- site, P3- is bonded to one Sc3+ and three equivalent In3+ atoms to form corner-sharing PScIn3 tetrahedra. In the fourth P3- site, P3- is bonded to three equivalent Sc3+ and one In3+ atom to form corner-sharing PSc3In tetrahedra.

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Materials Data on Yb(InS2)2 by Materials Project

Yb(InS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.11 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SYb2In2 trigonal pyramids.

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