Materials Data on CaSmMnSnO6 by Materials Project

Abstract

CaSmMnSnO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Sm3+, one Mn3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Sm3+, one Mn3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom.