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DOE OSTI2020

Materials Data on In2(PS3)3 by Materials Project

In2(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one In2(PS3)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.83 Å. In the second In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(PSe3)3 by Materials Project

In2(PSe3)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (0, 1, -1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.80–2.94 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.95 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.79–2.95 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.95 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(Ni7B2)3 by Materials Project

In2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one In and three equivalent B atoms to form a mixture of distorted corner and edge-sharing NiInB3 tetrahedra. The Ni–In bond length is 2.50 Å. All Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. In is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on In2(SO4)3 by Materials Project

In2(SO4)3 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 six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, 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 30–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, 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 32–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, 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 23–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve 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 150 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IN2 by Materials Project

IN2 is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four nitrogen molecules and two I sheets oriented in the (0, 0, 1) direction. In each I sheet, I1- is bonded in a square co-planar geometry to four equivalent I1- atoms. All I–I bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(Ni7P2)3 by Materials Project

Ni21In2P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one In and three equivalent P atoms to form a mixture of distorted edge and corner-sharing NiInP3 tetrahedra. The Ni–In bond length is 2.58 Å. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent P atoms. The Ni–Ni bond length is 2.73 Å. Both Ni–P bond lengths are 2.16 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent P atoms. All Ni–P bond lengths are 2.91 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. P is bonded in a 8-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtC4(IN2)2 by Materials Project

K2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three N3- and two equivalent I1- atoms. There are a spread of K–N bond distances ranging from 2.90–3.01 Å. There are one shorter (3.79 Å) and one longer (3.80 Å) K–I bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEu4C3(IN2)3 by Materials Project

LiI3Eu4(CN2)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of one LiI3 ribbon oriented in the (0, 0, 1) direction and one Eu4(CN2)3 framework. In the LiI3 ribbon, Li1+ is bonded to six equivalent I1- atoms to form face-sharing LiI6 octahedra. All Li–I bond lengths are 2.98 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Li1+ atoms. In the Eu4(CN2)3 framework, there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Eu–N bond lengths are 2.65 Å. In the second Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Eu–N bond lengths are 2.59 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three Eu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtC4(IN2)2 by Materials Project

Cs2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six N3- and three equivalent I1- atoms. There are a spread of Cs–N bond distances ranging from 3.31–3.65 Å. There are a spread of Cs–I bond distances ranging from 4.14–4.21 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(InBr3)2 by Materials Project

Zr(InBr3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Zr–Br bond lengths. In the second Zr2+ site, Zr2+ is bonded in an octahedral geometry to six Br1- atoms. All Zr–Br bond lengths are 2.65 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.52 Å) and one longer (3.53 Å) In–Br bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.51–3.54 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Zr2+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(InP)2 by Materials Project

BaIn2P2 crystallizes in the monoclinic P2_1/m 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 edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.33 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.20–3.49 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.65 Å) and one longer (2.68 Å) In–P bond lengths. In the third In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) In–P bond lengths. In the fourth In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.67 Å) and two longer (2.68 Å) In–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. In the second P3- site, P3- is bonded to three Ba2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 20–73°. In the third P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 12–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2P2O7 by Materials Project

In2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.80–2.94 Å. In the second In2+ site, 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. 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two In2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three In2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInCl3 by Materials Project

TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPt by Materials Project

PtIn crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six In2+ atoms to form distorted edge-sharing PtIn6 octahedra. There are four shorter (2.82 Å) and two longer (2.83 Å) Pt–In bond lengths. In the second Pt2- site, Pt2- is bonded in a 11-coordinate geometry to seven In2+ atoms. There are a spread of Pt–In bond distances ranging from 2.70–3.24 Å. In the third Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven In2+ atoms. There are a spread of Pt–In bond distances ranging from 2.81–2.99 Å. There are three inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the second In2+ site, In2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the third In2+ site, In2+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
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 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↗
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↗