Materials Data on SrMoO3 by Materials Project

Abstract

SrMoO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are four shorter (2.05 Å) and two longer (2.10 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mo4+ atoms.