Materials Data on CaLaMnSnO6 by Materials Project

Abstract

CaLaMnSnO6 is Orthorhombic Perovskite-derived structured and 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 2.38–2.85 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 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 28–34°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 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 28–34°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one La3+, one Mn3+, and one Sn4+ atom to form distorted corner-sharing OCaLaMnSn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Mn3+, and one Sn4+ atom to form distorted corner-sharing OCaLaMnSn tetrahedra.