Materials Data on Na24In5O15 by Materials Project

Abstract

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.