Materials Data on NaScSnO4 by Materials Project

Abstract

NaScSnO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.79 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.20 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing ONa2ScSn2 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Sn4+ atom to form distorted ONa2Sc2Sn square pyramids that share corners with two equivalent ONa2Sc2Sn trigonal bipyramids, edges with four ONa2ScSn2 square pyramids, and an edgeedge with one ONa2Sc2Sn trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing ONa2ScSn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Sn4+ atom to form distorted ONa2Sc2Sn trigonal bipyramids that share corners with two equivalent ONa2Sc2Sn square pyramids, an edgeedge with one ONa2Sc2Sn square pyramid, and edges with four ONa2ScSn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Sn4+ atom.