Materials Data on Na8SnO6 by Materials Project

Abstract

Na8SnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with six equivalent NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with three equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight NaO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.45 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form ONa4Sn trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Sn trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Sn trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.