Materials Data on CaSmMgNbO6 by Materials Project

Abstract

CaMgSmNbO6 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 2.34–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.83 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra.