Materials Data on CrO3 by Materials Project

Abstract

CrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.64–2.23 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 1.63–2.20 Å. In the third 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 1.64–2.18 Å. In the fourth 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 1.63–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.