Materials Data on Na26In4O19 by Materials Project

Abstract

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.