Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IN3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InGaS3 by Materials Project

InGaS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InGaS3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.48 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.49 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.28 Å) and three longer (2.33 Å) Ga–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(InTe3)2 by Materials Project

Na5(InTe3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.50 Å. In the third Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–81°. There are a spread of Na–Te bond distances ranging from 3.26–3.53 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–81°. There are a spread of Na–Te bond distances ranging from 3.28–3.45 Å. In the fifth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with twelve NaTe6 octahedra, edges with two equivalent NaTe6 octahedra, edges with four InTe4 tetrahedra, and faces with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 31–81°. There are a spread of Na–Te bond distances ranging from 3.17–3.39 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–95°. There are a spread of In–Te bond distances ranging from 2.77–2.88 Å. In the second In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. In the third In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–97°. There are a spread of In–Te bond distances ranging from 2.76–2.88 Å. In the fourth In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. There are ten inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the third Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the fifth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the sixth Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventh Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the eighth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the ninth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the tenth Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn3S5 by Materials Project

RbIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.75 Å. There are five 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 octahedra tilt angles range from 0–15°. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the second 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 15°. There are four shorter (2.65 Å) and two longer (2.69 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of In–S bond distances ranging from 2.57–3.08 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four In3+ atoms. In the eighth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2H10S3O17 by Materials Project

In2H10S3O17 crystallizes in the triclinic P-1 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 InO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10In5Sb9 by Materials Project

K10In5Sb9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.78- atoms to form distorted KSb6 octahedra that share corners with five InSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and a faceface with one KSb5 square pyramid. There are a spread of K–Sb bond distances ranging from 3.59–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.57–4.07 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.62–4.20 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.51–3.92 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.88 Å. In the seventh K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 trigonal bipyramids that share a cornercorner with one KSb5 square pyramid, corners with two equivalent InSb4 tetrahedra, an edgeedge with one KSb6 octahedra, edges with three InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.63–3.75 Å. In the eighth K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 square pyramids that share corners with five InSb4 tetrahedra, a cornercorner with one KSb5 trigonal bipyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb6 octahedra. There are a spread of K–Sb bond distances ranging from 3.41–3.78 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.77–3.99 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–4.02 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are one shorter (2.93 Å) and two longer (3.06 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb6 octahedra, corners with two equivalent KSb5 square pyramids, edges with two equivalent InSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. In the third In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are a spread of In–Sb bond distances ranging from 2.98–3.01 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb5 square pyramids, corners with two equivalent KSb5 trigonal bipyramids, an edgeedge with one KSb6 octahedra, edges with two equivalent InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.92–3.01 Å. In the fifth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with three equivalent KSb6 octahedra, a cornercorner with one KSb5 square pyramid, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. There are nine inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 10-coordinate geometry to eight K1+ and two In3+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six K1+ and two In3+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+2.78- atoms. The Sb–Sb bond length is 2.90 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+ and three In3+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5In3O12 by Materials Project

Mn5In3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.67 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 2.16–2.60 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 2.15–2.61 Å. In the third 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 2.16–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form distorted OMn3In trigonal pyramids that share corners with three equivalent OMn3In tetrahedra and corners with four OMn2In2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mn3+ and two In3+ atoms to form distorted OMn2In2 trigonal pyramids that share a cornercorner with one OMn3In tetrahedra and corners with four OMn2In2 trigonal pyramids. In the third O2- site, O2- is bonded to two Mn3+ and two In3+ atoms to form distorted corner-sharing OMn2In2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OMn3In trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OMn3In tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two In3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn5S8 by Materials Project

KIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.85 Å. There are five 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 two shorter (2.65 Å) and four longer (2.66 Å) In–S bond lengths. In the second 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 2.58–2.81 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 a spread of In–S bond distances ranging from 2.61–2.80 Å. In the fourth 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 2.46–3.24 Å. In the fifth 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. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three 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 one K1+ and four In3+ atoms to form distorted SKIn4 trigonal pyramids that share corners with four SKIn4 trigonal pyramids and an edgeedge with one SIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5S8 by Materials Project

TlIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are five 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 2.60–2.79 Å. In the second 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 2.57–2.82 Å. In the third 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 2.47–3.21 Å. In the fourth 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 2.48–3.22 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of In–S bond distances ranging from 2.65–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi2S9 by Materials Project

In4Bi2S9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 52°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–S bond distances ranging from 2.55–2.88 Å. In the third In3+ site, In3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.24 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fifth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.46 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with four equivalent ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.48 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four ZnO4 tetrahedra and edges with six InO6 octahedra. There are four shorter (2.23 Å) and two longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.05–2.48 Å. In the third In3+ site, In3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.79 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five ZnO4 tetrahedra and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.23–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with nine OZnIn3 tetrahedra and corners with three OZn3In trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Zn2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with twelve OIn4 tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the sixth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OZn3In trigonal pyramids. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OZn3In trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3In2(PO4)3 by Materials Project

Li3In2(PO4)3 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.60 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.06 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 a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. 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 six O2- atoms to form InO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3InP2 by Materials Project

Rb3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.38–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.39–3.81 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.36–3.84 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.44–3.86 Å. In the sixth Rb1+ site, Rb1+ is bonded to one Rb1+ and four P3- atoms to form distorted RbRbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. The Rb–Rb bond length is 3.78 Å. There are a spread of Rb–P bond distances ranging from 3.41–3.64 Å. In the seventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of Rb–P bond distances ranging from 3.34–3.58 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to one Rb1+ and two P3- atoms. The Rb–Rb bond length is 3.90 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Rb–P bond lengths. In the ninth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.58 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one Rb1+ and five P3- atoms. The Rb–Rb bond length is 3.88 Å. There are a spread of Rb–P bond distances ranging from 3.68–3.85 Å. In the eleventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 tetrahedra that share corners with four InP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, and an edgeedge with one InP4 tetrahedra. There are a spread of Rb–P bond distances ranging from 3.27–3.52 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to three Rb1+ and six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.56–3.88 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.62 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.45–2.62 Å. In the third In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, edges with two InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.65–2.68 Å. In the fourth In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, an edgeedge with one RbP4 tetrahedra, edges with two InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.66–2.73 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to seven Rb1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInAs2O7 by Materials Project

TlInAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.55 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 AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.23 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tl1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+, one In3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3In(PO4)2 by Materials Project

Rb3In(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two InO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.15 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 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 four PO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent RbO7 pentagonal bipyramids, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one RbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third 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 RbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent RbO7 pentagonal bipyramids, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInAs2O7 by Materials Project

RbInAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 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 six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one In3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one In3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one In3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(MoO4)2 by Materials Project

NaIn(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 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 MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu3O8 by Materials Project

Cu3In3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are four 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 2.22–2.56 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.23 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. In the fourth 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 2.22–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the second O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra. In the seventh O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of edge and corner-sharing OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Cu+2.33+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.71–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.34 Å. In the third 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 2.70–3.12 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 2.81–3.07 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with two equivalent InO6 octahedra and corners with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. 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 2.08–2.23 Å. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.07–2.13 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of In–O bond distances ranging from 2.06–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with four OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the sixth O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with ten OBa4In2 octahedra and corners with two equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. In the seventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗