Materials Data on CrO2 by Materials Project

Abstract

CrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.97 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.17 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 1.94 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.08 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.05 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cr–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.