Materials Data on Sr2CaMoO6 by Materials Project

Abstract

Sr2CaMoO6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (2.26 Å) and four longer (2.28 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mo–O bond distances ranging from 1.90–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mo6+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CaMo octahedra. The corner-sharing octahedral tilt angles are 51°.