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DOE OSTI2020

Materials Data on In5CuTe8 by Materials Project

CuIn5Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) In–Te bond lengths. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2Si3SO10 by Materials Project

Ba2In2Si3SO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. There are one shorter (3.33 Å) and one longer (3.44 Å) Ba–S bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one S2- and eight O2- atoms. The Ba–S bond length is 3.28 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one S2- and five O2- atoms to form distorted InSO5 octahedra that share corners with five SiO4 tetrahedra. The In–S bond length is 2.55 Å. There are a spread of In–O bond distances ranging from 2.11–2.51 Å. In the second In3+ site, In3+ is bonded in a 5-coordinate geometry to one S2- and four O2- atoms. The In–S bond length is 2.46 Å. There are a spread of In–O bond distances ranging from 2.14–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InSO5 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InSO5 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. S2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Cd3(InS8)2 by Materials Project

Cr7Cd3(InS8)2 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.38 Å) and one longer (2.45 Å) Cr–S bond lengths. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.47 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.65 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.66 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the second S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with five SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fifth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with two equivalent SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the seventh S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and edges with two SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the ninth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr3Cd tetrahedra. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the eleventh S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr2CdIn trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Cr+2.86+ atoms to form distorted SCr4 trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, and edges with two equivalent SCr2CdIn trigonal pyramids.

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 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 3.05–3.32 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 2.11–2.20 Å. In the second 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 14°. There are four shorter (2.10 Å) and two longer (2.12 Å) In–F bond lengths. 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 36°. There are a spread of In–F bond distances ranging from 2.11–2.20 Å. 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 In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent 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 K14In4O13 by Materials Project

K14In4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.06 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.15 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.06–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five K1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in an octahedral geometry to four K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn3O5 by Materials Project

CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. 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 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 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 octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In2O7 by Materials Project

Ba4In2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba4In2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first 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 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.06 Å. In the third 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 2.66–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. There are four shorter (2.21 Å) and two longer (2.24 Å) In–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 13–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3UIn2O9 by Materials Project

Ba3UIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All U–O bond lengths are 2.09 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 InO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.24 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, corners with four equivalent UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.13–2.22 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.21 Å) In–O bond lengths. 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 corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2WO9 by Materials Project

Ba3WIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–1.98 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 InO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–O bond distances ranging from 2.10–2.27 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 equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.29 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.16 Å) and two longer (2.19 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. 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 0–56°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnAu12 by Materials Project

Au12In3Sn is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.10 Å. Both Au–In bond lengths are 2.94 Å. Both Au–Sn bond lengths are 3.05 Å. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1- and four In3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.06 Å. There are two shorter (2.93 Å) and two longer (3.04 Å) Au–In bond lengths. In the third Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, three In3+, and one Sn3+ atom. There are a spread of Au–Au bond distances ranging from 2.99–3.06 Å. There are one shorter (2.91 Å) and two longer (3.04 Å) Au–In bond lengths. The Au–Sn bond length is 2.97 Å. In the fourth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are a spread of Au–In bond distances ranging from 2.99–3.06 Å. In the fifth Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with six AuIn2Sn2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–In bond lengths are 2.99 Å. Both Au–Sn bond lengths are 3.07 Å. In the sixth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.99–3.07 Å. In the seventh Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. The Au–Au bond length is 2.94 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent SnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn2Sn2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. Sn3+ is bonded to twelve Au1- atoms to form SnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn2Sn2Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with eight AuIn2Sn2Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3CuSe5 by Materials Project

CuIn3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. 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 three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.73 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a tetrahedral geometry to one Cu1+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4ScIn3(SiO3)8 by Materials Project

Na4ScIn3(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. 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 2.03–2.24 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 six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.26 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 equivalent InO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn3AsSe4 by Materials Project

ZnIn3AsSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three Se2- atoms to form ZnAsSe3 tetrahedra that share corners with nine InAsSe3 tetrahedra. The Zn–As bond length is 2.50 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.68 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form InAsSe3 tetrahedra that share corners with three equivalent ZnAsSe3 tetrahedra and corners with six InAsSe3 tetrahedra. The In–As bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) In–Se bond lengths. As3- is bonded in a tetrahedral geometry to one Zn2+ and three In3+ atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2As2Cl2O5 by Materials Project

In2As2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2As2O5Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 octahedra that share corners with three equivalent InCl2O4 octahedra and an edgeedge with one InClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. The In–Cl bond length is 2.51 Å. In the second In3+ site, In3+ is bonded to four O2- and two Cl1- atoms to form distorted InCl2O4 octahedra that share corners with three equivalent InClO5 octahedra and an edgeedge with one InCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. There are one shorter (2.46 Å) and one longer (2.73 Å) In–Cl bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.94 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two In3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn5S8 by Materials Project

RbIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.43 Å) and four longer (3.80 Å) Rb–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.17 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.64 Å) and four longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIn5S8 by Materials Project

CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.63 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.61–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four In3+ atoms to form a mixture of distorted corner and edge-sharing SCsIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn5S8 by Materials Project

KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Ag2GeSe6 by Materials Project

Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 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 two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗