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DOE OSTI2020

Materials Data on Na26In4O19 by Materials Project

Na26In4O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty-six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.22–2.30 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eight NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with eight NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the sixteenth 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 2.39–2.82 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. In the eighteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the nineteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the twentieth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the twenty-first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.33 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eleven NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the twenty-third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the twenty-fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.09–2.13 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with eleven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.13 Å. In the third In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with thirteen NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.12 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbIn3(PO4)6 by Materials Project

Li4NbIn3(PO4)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.11–2.25 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.18 Å. There are six 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 NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, 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 distorted linear geometry to one Nb5+ 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 distorted trigonal planar geometry to one Li1+, one Nb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to 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. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Nb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5(BiS4)3 by Materials Project

In5(BiS4)3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.66 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. 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 59°. There are a spread of In–S bond distances ranging from 2.55–2.70 Å. 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 octahedra tilt angles range from 48–59°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the fifth 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 48°. There are a spread of In–S bond distances ranging from 2.56–2.84 Å. In the sixth 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 2–53°. There are a spread of In–S bond distances ranging from 2.53–2.86 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the third 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 2.66–3.42 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to five In3+ atoms to form a mixture of corner and edge-sharing SIn5 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.35 Å) and two longer (2.50 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 three equivalent InS4 tetrahedra and edges with three InS6 octahedra. There are a spread of In–S bond distances ranging from 2.48–2.81 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.80 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.77 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of In–S bond distances ranging from 2.39–2.58 Å. In the seventh In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of In–S bond distances ranging from 2.46–2.49 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two In3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two 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 rectangular see-saw-like geometry to four In3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Te10Pb by Materials Project

PbIn6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Te bond distances ranging from 2.77–2.92 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.90 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.83 Å) and two longer (2.87 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with six InTe4 tetrahedra, and an edgeedge with one PbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–Te bond distances ranging from 2.84–2.88 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra and corners with six InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Te bond distances ranging from 2.78–2.90 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six InTe4 tetrahedra and an edgeedge with one PbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. Pb2+ is bonded to six Te2- atoms to form distorted PbTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four InTe4 tetrahedra, and edges with four InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Pb–Te bond distances ranging from 3.24–3.54 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Pb2+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the tenth Te2- site, Te2- is bonded in an L-shaped geometry to two In3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In3(PO4)4 by Materials Project

K3In3P4O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.10–2.25 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form InO7 pentagonal bipyramids that share corners with three PO4 tetrahedra, an edgeedge with one InO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.42 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 corners with three InO6 octahedra and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two InO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, and an edgeedge with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 a cornercorner with one InO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra, a cornercorner with one InO7 pentagonal bipyramid, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. 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 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi2O7 by Materials Project

In2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 two equivalent BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.08–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of In–O bond distances ranging from 2.11–2.47 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with three InO6 octahedra, and edges with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.10–2.29 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.89 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two In3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two In3+ and two Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Bi4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In12Se19N2 by Materials Project

In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.48 Å. In the fifth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.58 Å. In the sixth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.52 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to six In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3In5S12 by Materials Project

Tb3In5S12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.05 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–2.99 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with three InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.55–2.87 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, a cornercorner with one TbS7 pentagonal bipyramid, edges with four equivalent InS6 octahedra, and edges with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with four InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent TbS7 pentagonal bipyramids, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.57–2.76 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with five InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–74°. There are a spread of In–S bond distances ranging from 2.49–2.51 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Tb3+ and two equivalent In3+ atoms to form distorted STb2In2 trigonal pyramids that share corners with three STb3In2 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with seven STb2In2 trigonal pyramids, edges with three STb2In3 square pyramids, and edges with two equivalent STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with seven STb3In2 square pyramids, corners with seven STb2In2 trigonal pyramids, an edgeedge with one STb3In2 square pyramid, and edges with two equivalent SIn4 trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Tb3+ and one In3+ atom to form distorted STb3In trigonal pyramids that share a cornercorner with one STb3In2 square pyramid, corners with four equivalent STb5 trigonal bipyramids, corners with eight STb2In2 trigonal pyramids, edges with two equivalent STb3In2 square pyramids, an edgeedge with one STb5 trigonal bipyramid, and edges with two equivalent STb3In trigonal pyramids. In the fourth S2- site, S2- is bonded to one Tb3+ and three In3+ atoms to form distorted STbIn3 trigonal pyramids that share corners with four STb3In2 square pyramids, a cornercorner with one STb2In2 tetrahedra, a cornercorner with one STb5 trigonal bipyramid, corners with two equivalent STbIn3 trigonal pyramids, and edges with three STb2In3 square pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tb3+ and two In3+ atoms to form distorted STb2In2 tetrahedra that share corners with two equivalent STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three STb2In2 trigonal pyramids, an edgeedge with one STb2In3 square pyramid, and an edgeedge with one STb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded to three Tb3+ and two equivalent In3+ atoms to form distorted STb3In2 square pyramids that share corners with two equivalent STb2In3 square pyramids, corners with eight STb2In2 trigonal pyramids, edges with three STb3In2 square pyramids, edges with two equivalent STb5 trigonal bipyramids, and edges with three SIn4 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent In3+ atoms. In the tenth S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with five STb3In trigonal pyramids, edges with three STb3In2 square pyramids, an edgeedge with one STb2In2 tetrahedra, edges with two equivalent STb5 trigonal bipyramids, and edges with three STb2In2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three SIn4 trigonal pyramids, edges with four STb2In3 square pyramids, an edgeedge with one STb2In2 tetrahedra, an edgeedge with one STb5 trigonal bipyramid, and edges with three STb2In2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb3In2 square pyramids, corners with two equivalent STb5 trigonal bipyramids, corners with four STb2In2 trigonal pyramids, edges with five STb3In2 square pyramids, and edges with three STb2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In3F11 by Materials Project

Rb2In3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.39 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.04 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of In–F bond distances ranging from 2.10–2.21 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with two InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of In–F bond distances ranging from 2.05–2.18 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–F bond distances ranging from 2.09–2.22 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent In3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fourteenth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In3(SiO3)7 by Materials Project

K5In3(SiO3)7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.45 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five SiO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.15 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.37 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two InO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two In3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu2O5 by Materials Project

In2Cu2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with four equivalent CuO5 trigonal bipyramids, edges with four equivalent InO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.70 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with five InO6 octahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–65°. There are a spread of In–O bond distances ranging from 2.17–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five InO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of In–O bond distances ranging from 2.17–2.28 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of In–O bond distances ranging from 2.16–2.28 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five InO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Cu2+ and two equivalent In3+ atoms to form distorted OIn2Cu2 trigonal pyramids that share corners with six OIn3Cu tetrahedra, corners with two equivalent OIn2Cu2 trigonal pyramids, an edgeedge with one OIn3Cu tetrahedra, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and two equivalent In3+ atoms. In the ninth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and two equivalent In3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and two equivalent In3+ atoms. In the twelfth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with six OIn3Cu tetrahedra, corners with six OIn2Cu2 trigonal pyramids, and an edgeedge with one OIn2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4(SnO4)3 by Materials Project

In4Sn3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.13–2.71 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 2.15–2.69 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 2.11–2.61 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 2.14–2.72 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.23 Å. In the third Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn2Sn2 tetrahedra and edges with three OIn3Sn tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to two In3+ and two equivalent Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded to two In3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OIn2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of corner and edge-sharing OIn3Sn tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra. In the twelfth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(HO)3 by Materials Project

In(OH)3 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 six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.13–2.31 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.08–2.43 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3In2O6 by Materials Project

Ca3In2O6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with four CaO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ca–O bond distances ranging from 2.27–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four InO6 octahedra, edges with three InO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent InO5 square pyramids, edges with two equivalent InO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with three CaO6 octahedra, and edges with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ca–O bond distances ranging from 2.30–2.39 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 CaO6 octahedra, edges with four CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of In–O bond distances ranging from 2.15–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–O bond distances ranging from 2.12–2.53 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one InO5 square pyramid, edges with two equivalent InO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–O bond distances ranging from 2.21–2.30 Å. In the fourth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 square pyramids that share a cornercorner with one InO6 octahedra, corners with six CaO6 octahedra, and edges with two equivalent InO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of In–O bond distances ranging from 2.13–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form OCa4In2 octahedra that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, edges with four OCa4In2 octahedra, edges with three OCa4In square pyramids, edges with two equivalent OCa2In2 tetrahedra, an edgeedge with one OCa4In trigonal bipyramid, and edges with two equivalent OCa3In trigonal pyramids. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted OCa4In2 octahedra that share corners with two equivalent OCa3In3 octahedra, corners with two equivalent OCa4In square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, edges with three OCa4In2 octahedra, edges with seven OCa3In2 square pyramids, and edges with two equivalent OCa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Ca2+ and one In3+ atom to form distorted OCa3In trigonal pyramids that share corners with two equivalent OCa3In3 octahedra, corners with four OCa4In square pyramids, corners with four OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa4In2 octahedra, and an edgeedge with one OCa4In square pyramid. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three In3+ atoms to form distorted OCa2In3 square pyramids that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with four OCa4In2 octahedra, edges with three OCa3In2 square pyramids, and an edgeedge with one OCa3In2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three OCa4In2 octahedra, corners with four OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa4In trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa3In3 octahedra, edges with two OCa3In2 square pyramids, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–41°. In the sixth O2- site, O2- is bonded to three Ca2+ and three In3+ atoms to form OCa3In3 octahedra that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, edges with two equivalent OCa2In3 square pyramids, an edgeedge with one OCa2In2 tetrahedra, and edges with four OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the seventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In trigonal bipyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, an edgeedge with one OCa3In2 square pyramid, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two In3+ atoms to form distorted OCa2In2 tetrahedra that share corners with two equivalent OCa3In3 octahedra, corners with five OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In2 trigonal bipyramids, and edges with three OCa3In3 octahedra. The corner-sharing octahedral tilt angles are 13°. In the ninth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with three OCa4In square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with four OCa3In2 trigonal bipyramids, edges with two equivalent OCa4In2 octahedra, edges with two equivalent OCa3In2 square pyramids, and edges with two OCa3In2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent In3+ atoms. In the eleventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa3In2 square pyramids, a cornercorner with one OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with three OCa4In2 octahedra, edges with four OCa4In square pyramids, and an edgeedge with one OCa3In trigonal pyramid. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, edges with three OCa4In2 octahedra, and edges with five OCa4In square pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In3F11 by Materials Project

Rb2In3F11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.46 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.44 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with two InF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of In–F bond distances ranging from 2.05–2.17 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share a cornercorner with one InF6 octahedra, corners with two equivalent InF7 pentagonal bipyramids, and edges with two equivalent InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–F bond distances ranging from 2.10–2.22 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Rb1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent In3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one In3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one In3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 3°. There are a spread of In–S bond distances ranging from 2.58–2.78 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 3°. There are a spread of In–S bond distances ranging from 2.54–2.89 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 octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 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 octahedral tilt angles are 0°. There are a spread of In–S bond distances ranging from 2.57–2.84 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 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.83 Å. There are three inequivalent Pb2+ sites. In the first 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 2.82–3.42 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 2.99–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.60 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgTe2 by Materials Project

AgInTe2 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.89 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.90 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.84–2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.89 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are six 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 AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.75–2.99 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 2.89–2.94 Å. In the third 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 2.86–2.96 Å. In the fourth 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 2.87–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.93–2.97 Å. In the sixth 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 2.89–2.95 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the third Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing TeIn3Ag tetrahedra. In the seventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eleventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing TeInAg3 tetrahedra.

36 MATERIALS SCIENCE↗