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DOE OSTI2020

Materials Data on InRhO3 by Materials Project

RhInO3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–O bond distances ranging from 2.07–2.10 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–O bond distances ranging from 2.09–2.14 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.07 Å) and two longer (2.09 Å) Rh–O bond lengths. In the fourth Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.08 Å) and two longer (2.12 Å) Rh–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.32 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the second O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the third O2- site, O2- is bonded to two Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the fourth O2- site, O2- is bonded to two Rh3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Rh3+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Rh2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInTe3O8 by Materials Project

CsInTe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.21 Å) In–O bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.94 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one In3+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10CuAgS16 by Materials Project

AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.39 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one AgS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.72 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All In–S bond lengths are 2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu2O5 by Materials Project

In2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.74 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of In–O bond distances ranging from 2.16–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Cu2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 is beta indium sulfide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.51 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are two shorter (2.56 Å) and four longer (2.70 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2S5 by Materials Project

Ba2In2S5 crystallizes in the orthorhombic Pbca 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms. In the second S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SBa3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3InO3 by Materials Project

Li3InO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4In2S5 by Materials Project

Rb4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.86 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.56 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInSe2 by Materials Project

RbInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (3.48 Å) and four longer (3.60 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInS2 by Materials Project

KInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSe2 by Materials Project

KInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.51 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInS2 by Materials Project

CsInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInS2 by Materials Project

RbInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2Se5 by Materials Project

Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second 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 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPH4NO5 by Materials Project

InPO5NH4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of eight ammonium molecules and one InPO5 framework. In the InPO5 framework, 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 two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInPHO5 by Materials Project

RbIn(OH)PO4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.33 Å. 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 two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaIn3O7 by Materials Project

TaIn3O7 crystallizes in the orthorhombic C222_1 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, corners with four equivalent InO7 pentagonal bipyramids, and edges with four equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of In–O bond distances ranging from 2.17–2.63 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra.

36 MATERIALS SCIENCE↗