DOI: 10.17188/1283162
title: Materials Data on Na21In5O15 by Materials Project

description: Na21In4O15In crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two indium molecules and one Na21In4O15 framework. In the Na21In4O15 framework, there are twelve 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 2.21–2.33 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 2.44–2.65 Å. In the third 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 2.34–2.58 Å. In the fourth 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 2.29–2.57 Å. In the fifth 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 2.26–2.59 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 2.32–2.55 Å. In the seventh 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 2.38–2.57 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 2.39–2.68 Å. In the ninth 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 2.41–2.54 Å. In the tenth 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 2.19–2.47 Å. In the eleventh 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 2.28–2.50 Å. In the twelfth 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 2.40–2.60 Å. There are three inequivalent In+1.80+ sites. In the first In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.09 Å) In–O bond lengths. In the second In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.12 Å. In the third In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All In–O bond lengths are 2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In+1.80+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa7 pentagonal bipyramid, corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with two ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with two equivalent ONa5In octahedra, edges with two equivalent ONa5In octahedra, edges with three ONa6In pentagonal bipyramids, and edges with four ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. In the third O2- site, O2- is bonded to six Na1+ and one In+1.80+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, edges with four ONa5In octahedra, an edgeedge with one ONa7 pentagonal bipyramid, and edges with two equivalent ONa5In pentagonal pyramids. In the fourth O2- site, O2- is bonded to five Na1+ and one In+1.80+ atom to form distorted ONa5In pentagonal pyramids that share corners with two ONa5In octahedra, edges with two ONa5In octahedra, edges with three ONa7 pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–51°. In the fifth O2- site, O2- is bonded to five Na1+ and one In+1.80+ atom to form distorted ONa5In pentagonal pyramids that share corners with two ONa5In octahedra, edges with three ONa7 pentagonal bipyramids, and edges with two ONa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–58°. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the seventh O2- site, O2- is bonded to five Na1+ and one In+1.80+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with three ONa7 pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the eighth O2- site, O2- is bonded to six Na1+ and one In+1.80+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa6In pentagonal bipyramids, edges with two ONa5In octahedra, an edgeedge with one ONa7 pentagonal bipyramid, and edges with three ONa5In pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In+1.80+ atom.