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DOE OSTI2020

Materials Data on TaIn3O7 by Materials Project

TaIn3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.55 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.67 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.08–2.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the third O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Se2O7 by Materials Project

In2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three 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 50–63°. There are a spread of In–O bond distances ranging from 2.11–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.12–2.46 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three In3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH4S2NO8 by Materials Project

(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 Å. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. 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 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ScIn3(SiO3)8 by Materials Project

Li4ScIn3(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 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 six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In3AgSe6 by Materials Project

K2AgIn3Se6 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 to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, corners with six InSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, an edgeedge with one AgSe4 tetrahedra, edges with four InSe4 tetrahedra, and faces with two equivalent KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.77 Å. In the second K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, corners with six InSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, an edgeedge with one AgSe4 tetrahedra, edges with four InSe4 tetrahedra, and faces with two equivalent KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.40–3.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids, corners with eight InSe4 tetrahedra, and edges with two equivalent KSe7 pentagonal bipyramids. There are two shorter (2.68 Å) and two longer (2.71 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids, corners with eight InSe4 tetrahedra, and edges with two equivalent KSe7 pentagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.71 Å) Ag–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe7 pentagonal bipyramids, corners with two AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with three KSe7 pentagonal bipyramids. There are two shorter (2.63 Å) and two longer (2.64 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe7 pentagonal bipyramids, corners with two AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with three KSe7 pentagonal bipyramids. There are two shorter (2.63 Å) and two longer (2.64 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe7 pentagonal bipyramids, corners with four AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with two KSe7 pentagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.63 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Si2Pb2O9 by Materials Project

In2Pb2Si2O9 crystallizes in the orthorhombic Pna2_1 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 four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two In3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OIn2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two equivalent Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn3F10 by Materials Project

RbIn3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 3.05–3.36 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.10–2.20 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.11–2.20 Å. In the third In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.10 Å) and two longer (2.11 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two In3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHSeO4 by Materials Project

InHSeO4 crystallizes in the triclinic P-1 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 a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12In2Se9 by Materials Project

K12In2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–4.00 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 3.39–3.98 Å. In the third K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three KSe6 octahedra, a cornercorner with one KSe5 square pyramid, a cornercorner with one InSe4 tetrahedra, corners with three equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe6 octahedra, edges with two InSe4 tetrahedra, a faceface with one KSe5 square pyramid, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of K–Se bond distances ranging from 3.30–3.43 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with four InSe4 tetrahedra, corners with two equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, faces with two KSe6 octahedra, and a faceface with one KSe5 square pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.15–3.60 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.19–4.03 Å. In the sixth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent KSe5 trigonal bipyramids, edges with two KSe6 octahedra, an edgeedge with one KSe5 square pyramid, edges with two InSe4 tetrahedra, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.29–3.48 Å. In the seventh K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, a faceface with one InSe4 tetrahedra, and faces with two KSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.46–3.60 Å. In the eighth K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with five InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.30–3.88 Å. In the ninth 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 3.24–3.90 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with five KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with two KSe5 trigonal bipyramids, edges with two InSe4 tetrahedra, edges with two KSe5 trigonal bipyramids, and a faceface with one KSe5 square pyramid. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of K–Se bond distances ranging from 3.40–3.78 Å. In the eleventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.55 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, a cornercorner with one KSe5 trigonal bipyramid, edges with two KSe5 square pyramids, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of In–Se bond distances ranging from 2.62–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with three equivalent KSe5 trigonal bipyramids, edges with two KSe5 square pyramids, and an edgeedge with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to seven K1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VInCuO5 by Materials Project

VCuInO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three InO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, edges with two CuO6 octahedra, and edges with two InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.53 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, corners with three VO4 tetrahedra, edges with two InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.15–2.24 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, corners with four VO4 tetrahedra, an edgeedge with one InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cu2+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Cu2+ and two In3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTeI7 by Materials Project

InTeI7 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InTeI7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.76–2.80 Å. In the second In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent TeI6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–I bond distances ranging from 2.76–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share corners with three InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.75–3.66 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one InI4 tetrahedra and an edgeedge with one InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.60 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one In3+ and one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eleventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3NF10 by Materials Project

(In3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In3F10 framework. In the In3F10 framework, there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.09–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3NO3 by Materials Project

In3NO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to one N3- and three O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. The In–N bond length is 2.10 Å. There are two shorter (2.16 Å) and one longer (2.18 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to two equivalent N3- and four O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.17 Å. There are two shorter (2.28 Å) and two longer (2.31 Å) In–O bond lengths. In the fourth In3+ site, In3+ is bonded to one N3- and five O2- atoms to form InNO5 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. The In–N bond length is 2.16 Å. There are a spread of In–O bond distances ranging from 2.23–2.28 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8In6O17 by Materials Project

Ba8In6O17 crystallizes in the monoclinic C2/m 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 seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.13 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 2.07–2.23 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to three equivalent Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3InAgS5 by Materials Project

AgZn3InS5 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four InS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three InS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.58 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with three AgS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with three InS4 tetrahedra, and corners with six ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with three InS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.42 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with four InS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.38 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four AgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the third S2- site, S2- is bonded to one Ag1+ and three Zn2+ atoms to form corner-sharing SZn3Ag tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the fifth S2- site, S2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the sixth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the seventh S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the eighth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the ninth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2In3FeO10 by Materials Project

In3Ti2FeO10 is Marcasite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with six InO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with six InO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, corners with six InO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 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 two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of In–O bond distances ranging from 2.17–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of In–O bond distances ranging from 2.20–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of In–O bond distances ranging from 2.20–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the third O2- site, O2- is bonded to one Fe3+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Fe3+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3In3(PO4)4 by Materials Project

Cs3In3(PO4)4 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 4-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.67 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 six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.12–2.28 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 InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, 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 34–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5(Mo9O14)2 by Materials Project

In5Mo18O28 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Mo+2.28+ sites. In the first Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.26 Å. In the second Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. In the third Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.27 Å. In the fourth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the fifth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the sixth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the seventh Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the eighth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.21 Å. In the ninth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.30 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. All In–O bond lengths are 2.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the second O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+2.28+ atoms. In the fifth O2- site, O2- is bonded to two Mo+2.28+ and two equivalent In3+ atoms to form OIn2Mo2 tetrahedra that share corners with three equivalent OInMo3 tetrahedra and an edgeedge with one OIn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mo+2.28+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+2.28+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the eleventh O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form distorted corner-sharing OInMo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.28+ atoms.

36 MATERIALS SCIENCE↗