Materials Data on SrFeMoO5 by Materials Project

Abstract

SrMoFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.95 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mo6+, and one Fe2+ atom.