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DOE OSTI2020

Materials Data on Na5InO4 by Materials Project

Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 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 2.32–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one InO4 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 2.30–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one InO4 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 2.33–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 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 2.32–2.54 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with eight NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 56–62°. In the second O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the third O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 56–62°. In the fourth O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInO2 by Materials Project

NaInO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent InO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.47 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All In–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing ONa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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 Na24In5O15 by Materials Project

Na24In4O15In crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two indium molecules and one Na24In4O15 framework. In the Na24In4O15 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.53–2.63 Å. In+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All In–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one In+1.20+ atom to form a mixture of distorted edge and corner-sharing ONa6In pentagonal bipyramids. In the second O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22In5O15 by Materials Project

Na22In4O15In crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two indium molecules and one Na22In4O15 framework. In the Na22In4O15 framework, there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.21–2.33 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the eighth 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 2.35–2.73 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.22–2.45 Å. In the tenth 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 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Na–O bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Na–O bond lengths. There are three inequivalent In+1.60+ sites. In the first In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) In–O bond lengths. In the second In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.11 Å) In–O bond lengths. In the third In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, edges with three ONa6In pentagonal bipyramids, and edges with two ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, edges with two equivalent ONa5In octahedra, edges with two equivalent ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. In the fourth O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, corners with two ONa5In pentagonal pyramids, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa6In pentagonal bipyramids, an edgeedge with one ONa5In octahedra, edges with two ONa6In pentagonal bipyramids, and edges with three ONa5In pentagonal pyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. In the seventh O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, an edgeedge with one ONa5In octahedra, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the ninth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5InO4 by Materials Project

Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.10 Å) and two longer (2.12 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second 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 NaInO3 by Materials Project

NaInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Na–O bond lengths are 3.00 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.12 Å. O is bonded in a linear geometry to four equivalent Na and two equivalent In atoms.

36 MATERIALS SCIENCE↗