Materials Data on Ca2CrO5 by Materials Project

Abstract

Ca2CrO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.32 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr6+ atoms.