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DOE OSTI2020

Materials Data on Na7In3Se8 by Materials Project

Na7In3Se8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Na–Se bond distances ranging from 2.88–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, edges with three InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Na–Se bond distances ranging from 2.88–3.65 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with seven NaSe6 octahedra, corners with two equivalent NaSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with two InSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Na–Se bond distances ranging from 2.93–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with seven NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with six NaSe6 octahedra, an edgeedge with one InSe4 tetrahedra, edges with two equivalent NaSe4 tetrahedra, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Na–Se bond distances ranging from 2.96–3.49 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Na–Se bond distances ranging from 2.89–3.27 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with ten NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, corners with three InSe4 tetrahedra, edges with two NaSe6 octahedra, an edgeedge with one NaSe4 tetrahedra, edges with three InSe4 tetrahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Na–Se bond distances ranging from 2.90–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to four Se2- atoms to form NaSe4 tetrahedra that share corners with eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–77°. There are a spread of Na–Se bond distances ranging from 2.89–2.94 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 eight NaSe6 octahedra, corners with two InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one NaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with eight NaSe6 octahedra, a cornercorner with one NaSe4 tetrahedra, a cornercorner with one InSe4 tetrahedra, edges with five NaSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded to four Na1+ and two equivalent In3+ atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one SeNa5In pentagonal pyramid and edges with three SeNa4In2 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SeNa5In pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2Sb3 by Materials Project

Na2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form distorted NaSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and edges with four InSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.28–3.49 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.22–3.50 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.66 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share a cornercorner with one NaSb6 pentagonal pyramid, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form distorted InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent NaSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.92 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with three equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Na1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share a cornercorner with one SbNa3In3 pentagonal pyramid, edges with three SbNa4In3 pentagonal bipyramids, and an edgeedge with one SbNa3In3 pentagonal pyramid. In the third Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share corners with four equivalent SbNa3In3 pentagonal pyramids, edges with three SbNa4In3 pentagonal bipyramids, and a faceface with one SbNa3In3 pentagonal pyramid. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded to three Na1+ and three In3+ atoms to form distorted SbNa3In3 pentagonal pyramids that share corners with five SbNa4In3 pentagonal bipyramids, corners with two equivalent SbNa3In3 pentagonal pyramids, an edgeedge with one SbNa4In3 pentagonal bipyramid, an edgeedge with one SbNa3In3 pentagonal pyramid, and a faceface with one SbNa4In3 pentagonal bipyramid. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Na1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In2Sb3 by Materials Project

K2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.71–3.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.46–4.02 Å. In the third K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.97 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.92 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form edge-sharing SbK4In3 pentagonal bipyramids. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing SbK4In3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In(PSe4)2 by Materials Project

K2In(PSe4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.81 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.90 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the second In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.79–2.90 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of P–Se bond distances ranging from 2.19–2.30 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.24 Å. In the third P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. There are sixteen inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the second Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.37 Å. In the third Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the sixth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventh Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the eighth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the ninth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the tenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the twelfth Se+1.88- site, Se+1.88- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the thirteenth Se+1.88- site, Se+1.88- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourteenth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the fifteenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ 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 in a trigonal non-coplanar geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In3AgSe6 by Materials Project

K2AgIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.97 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four 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 AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaInF5 by Materials Project

BaInF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.18 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InSbO6 by Materials Project

Mn2InSbO6 is Corundum-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with four InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with three InO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with three InO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 2.15–2.39 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of In–O bond distances ranging from 2.15–2.34 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two InO6 pentagonal pyramids, corners with three MnO6 pentagonal pyramids, edges with two InO6 pentagonal pyramids, and edges with three MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two InO6 pentagonal pyramids, corners with three MnO6 pentagonal pyramids, edges with two InO6 pentagonal pyramids, and edges with three MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn2+, two In3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb tetrahedra that share a cornercorner with one OMn3Sb tetrahedra, corners with seven OMnIn2Sb trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn2InSb trigonal pyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Mn2+, two In3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMnIn2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with two equivalent OMn2InSb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and edges with three OMn2InSb trigonal pyramids. In the ninth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with four OMn2InSb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, and edges with three OMn2InSb trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share a cornercorner with one OMn3Sb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, and edges with three OMn2InSb trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with two equivalent OMn3Sb tetrahedra, corners with five OMn2InSb trigonal pyramids, an edgeedge with one OMn2InSb tetrahedra, and edges with three OMn2InSb trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlIn3(CuSe2)4 by Materials Project

In3Al(CuSe2)4 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with five InSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with seven InSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.67 Å) In–Se bond lengths. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn2F7 by Materials Project

KIn2F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.80–2.85 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.89–3.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.13–2.22 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent In3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn3S5 by Materials Project

TlIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.89 Å. 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 octahedra tilt angles range from 48–56°. There are a spread of In–S bond distances ranging from 2.58–2.77 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 2.50–3.11 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 56°. There are two shorter (2.57 Å) and four longer (2.72 Å) In–S bond lengths. 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 octahedral tilt angles are 48°. There are four shorter (2.62 Å) and two longer (2.76 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first 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 second S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tl1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4S13 by Materials Project

In2Pb4Bi4S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BiS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of In–S bond distances ranging from 2.48–2.54 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.58 Å) and four longer (2.76 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.55 Å) and four longer (2.77 Å) In–S bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.01–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.26 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.39 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.73–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.77–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.10 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, and edges with five SIn2Bi3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, edges with four SIn2Bi3 square pyramids, and an edgeedge with one SBiPb4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent In3+ and two Bi3+ atoms to form SIn2Bi2 tetrahedra that share corners with four SIn2Bi3 square pyramids and corners with two equivalent SIn2Bi2 tetrahedra. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 trigonal bipyramids that share corners with four SBi3Pb2 square pyramids, an edgeedge with one SBi3Pb2 square pyramid, and edges with two equivalent SBiPb4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, and edges with three equivalent SIn2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(HgTe2)3 by Materials Project

Hg3In2Te6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgTe2 sheet oriented in the (0, 0, 1) direction and one In4(HgTe2)5 sheet oriented in the (0, 0, 1) direction. In the HgTe2 sheet, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.73–2.89 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the In4(HgTe2)5 sheet, there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.14 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.16 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.91 Å) Hg–Te bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.81–2.92 Å. In the fifth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.71–2.95 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 three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.88–2.93 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.97–3.04 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form distorted corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.99–3.44 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.85–2.93 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent In3+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form distorted corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the seventh Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the eighth Te2- site, Te2- is bonded to three equivalent Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cd4In2S13 by Materials Project

La4Cd4In2S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.19 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.05 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cd–S bond distances ranging from 2.62–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.83 Å. In the fourth Cd2+ site, Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cd–S bond distances ranging from 2.60–3.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four CdS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In square pyramids that share corners with three SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with six SLa4In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with two SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In trigonal bipyramids that share corners with four SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa2Cd2In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with two SLa2Cd3 square pyramids, and edges with three SLa2Cd2In trigonal bipyramids. In the third S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, a cornercorner with one SCd2In2 tetrahedra, corners with five SLa4In trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with six SLa2Cd2In square pyramids, and edges with three SLa3Cd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, corners with eight SLa4In trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4Cd trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–51°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with eight SLa3Cd2 trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SCd2In2 tetrahedra, corners with nine SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with five SLa2Cd2In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form distorted SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, a cornercorner with one SCd2In2 tetrahedra, corners with three SLa3Cd2 trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with seven SLa2Cd2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with eight SLa4Cd trigonal bipyramids, an edgeedge with one SLa2Cd2In square pyramid, edges with six SLa4In trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the ninth S2- site, S2- is bonded to two Cd2+ and two equivalent In3+ atoms to form SCd2In2 tetrahedra that share corners with two SLaCd3In2 octahedra, corners with six SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, and corners with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with three SLa2Cd3 square pyramids, corners with six SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, an edgeedge with one SLa2Cd3 square pyramid, and edges with nine SLa4In trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with four SLa4Cd trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the twelfth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with ten SLa4In trigonal bipyramids, an edgeedge with one SLa2Cd3 square pyramid, edges with six SLa4Cd trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. In the thirteenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with five SLa2Cd2In square pyramids, corners with four SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two SLa2Cd2In square pyramids, and edges with eight SLa4In trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn3S5 by Materials Project

NaIn3S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.28 Å. There are four 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 octahedra tilt angles range from 4–59°. There are a spread of In–S bond distances ranging from 2.55–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of In–S bond distances ranging from 2.64–2.77 Å. In the third 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 4°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. In the fourth 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 52°. There are four shorter (2.64 Å) and two longer (2.74 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNa2In3 square pyramids, corners with five SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, an edgeedge with one SNa2In3 square pyramid, and edges with four SNa2In3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form distorted SNa2In3 trigonal bipyramids that share corners with two equivalent SNaIn5 octahedra, corners with four equivalent SNa2In3 square pyramids, corners with three equivalent SNa2In3 trigonal bipyramids, edges with two equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the fourth S2- site, S2- is bonded to two equivalent Na1+ and three In3+ atoms to form SNa2In3 square pyramids that share a cornercorner with one SNa2In3 square pyramid, corners with six SNa2In3 trigonal bipyramids, edges with four equivalent SNaIn5 octahedra, edges with two equivalent SNa2In3 square pyramids, and edges with three SNa2In3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Na1+ and five In3+ atoms to form SNaIn5 octahedra that share corners with two equivalent SNaIn5 octahedra, corners with two equivalent SNa2In3 trigonal bipyramids, edges with three equivalent SNaIn5 octahedra, edges with four equivalent SNa2In3 square pyramids, and edges with four SNa2In3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4Se13 by Materials Project

In2Pb4Bi4Se13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four BiSe6 octahedra and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of In–Se bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.68 Å) and four longer (2.90 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.69 Å) and four longer (2.89 Å) In–Se bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with two equivalent InSe6 octahedra, corners with six BiSe6 octahedra, edges with four BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.10 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, an edgeedge with one InSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.82–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, edges with four BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.83–3.20 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.84–3.21 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 trigonal bipyramids that share corners with four SeBi3Pb2 square pyramids, an edgeedge with one SeBi3Pb2 square pyramid, and edges with two equivalent SeBiPb4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to two equivalent In3+, one Pb2+, and three Bi3+ atoms to form distorted SeIn2Bi3Pb square pyramids that share corners with two equivalent SeIn2Bi3Pb square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, and edges with seven SeBi3Pb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SeBi3Pb2 square pyramids that share a cornercorner with one SeBiPb4 square pyramid, corners with two equivalent SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, edges with four SeBi3Pb2 square pyramids, and an edgeedge with one SeBiPb4 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share a cornercorner with one SeBi3Pb2 square pyramid and edges with four SeBiPb4 square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SeIn2Bi3 square pyramids that share corners with two equivalent SeIn2Bi3 square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, and edges with three equivalent SeIn2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent In3+ and two Bi3+ atoms to form distorted SeIn2Bi2 tetrahedra that share corners with four SeBi3Pb2 square pyramids and corners with two equivalent SeIn2Bi2 tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4In2(CuSe4)3 by Materials Project

Cr4In2(CuSe4)3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four InSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with nine CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.43 Å) and one longer (2.50 Å) Cu–Se bond lengths. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five InSe6 octahedra and corners with seven CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Cu–Se bond distances ranging from 2.40–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four InSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one InSe6 octahedra, and edges with five CrSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.71–2.75 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six CrSe6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu2+, and two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Pt11 by Materials Project

Pt11In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Pt+1.36- sites. In the first Pt+1.36- site, Pt+1.36- is bonded to seven Pt+1.36- and five In3+ atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with fourteen PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with thirteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.94 Å. There are a spread of Pt–In bond distances ranging from 2.85–2.88 Å. In the second Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. All Pt–Pt bond lengths are 2.92 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Pt–In bond lengths. In the third Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.85–2.92 Å. All Pt–In bond lengths are 2.85 Å. In the fourth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.80 Å) and two longer (2.87 Å) Pt–In bond lengths. In the fifth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with three equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. Both Pt–Pt bond lengths are 2.81 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, a faceface with one InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.78–2.98 Å. In the seventh Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Pt+1.36- atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with twenty-two PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. In the second In3+ site, In3+ is bonded in a distorted q6 geometry to ten Pt+1.36- atoms. In the third In3+ site, In3+ is bonded in a body-centered cubic geometry to eight Pt+1.36- atoms.

36 MATERIALS SCIENCE↗