Materials Data on Na2SnO3 by Materials Project

Abstract

Na2SnO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent SnO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. 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 six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SnO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are two shorter (2.13 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°.