Materials Data on Cr6O11 by Materials Project

Abstract

Cr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.11 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.94–2.06 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the ninth O2- site, O2- is bonded to four Cr+3.67+ atoms to form distorted edge-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.