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DOE OSTI2020

Materials Data on In2Te5 by Materials Project

In2Te5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.92 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are a spread of Te–Te bond distances ranging from 2.99–3.15 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(InSb2)2 by Materials Project

Ba(InSb2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ba–Sb bond distances ranging from 3.61–3.85 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.83–2.90 Å. In the second In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.96 Å) In–Sb bond lengths. There are four inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Ba2+ and three In2+ atoms to form distorted edge-sharing SbBa3In3 octahedra. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In2+, and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In2+, and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.41 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a distorted see-saw-like geometry to one Ba2+, three In2+, and two equivalent Sb+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te5 by Materials Project

In2Te5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of six In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.91 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. There are one shorter (2.95 Å) and one longer (3.22 Å) Te–Te bond lengths. In the second Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are one shorter (2.94 Å) and one longer (3.21 Å) Te–Te bond lengths. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(In2Sb3)2 by Materials Project

Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) and two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.

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Materials Data on InH6(CO3)3 by Materials Project

InH6(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.33 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In2+, one C+3.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInBr3 by Materials Project

KInBr3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KInBr3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.63 Å. In the second K1+ site, K1+ is bonded in a distorted octahedral geometry to six Br1- atoms. All K–Br bond lengths are 3.39 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.64 Å. In the second In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one In2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one In2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InI2 by Materials Project

InI2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two InI2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.76 Å) and two longer (2.78 Å) In–I bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.62 Å) and two longer (3.64 Å) In–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two In2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBr2 by Materials Project

InBr2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ 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. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.48–3.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP2PbO8 by Materials Project

InPbP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. Pb4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+, one Pb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InAs2PbO8 by Materials Project

InPbAs2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe by Materials Project

InTe is I4/mcm structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All In–Te bond lengths are 3.64 Å. In the second In2+ site, In2+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded in a 2-coordinate geometry to six In2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlIn2GaTe4 by Materials Project

TlIn2GaTe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) Tl–Te bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent GaTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) In–Te bond lengths. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, three In2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInF3 by Materials Project

CsInF3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight InF6 octahedra. All Cs–F bond lengths are 3.40 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInCl3 by Materials Project

KInCl3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight InCl6 octahedra. All K–Cl bond lengths are 3.91 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.97 Å. In the second In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInCl3 by Materials Project

CsInCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight InCl6 octahedra. All Cs–Cl bond lengths are 3.96 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.02 Å. In the second In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsInI3 by Materials Project

CsInI3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight InI6 octahedra. All Cs–I bond lengths are 4.41 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.24 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlIn2GaSe4 by Materials Project

TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbInH3 by Materials Project

RbInH3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent H1- atoms to form RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight InH6 octahedra. All Rb–H bond lengths are 3.14 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent H1- atoms to form InH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 1.99 Å. In the second In2+ site, In2+ is bonded to six equivalent H1- atoms to form InH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 2.43 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗