Materials Data on Sr2CrO4 by Materials Project

Abstract

Sr2CrO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.64 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.78–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Cr4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom.