Materials Data on CaCr2O6 by Materials Project

Abstract

CaCr2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.68–2.29 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Cr–O bond distances ranging from 1.69–2.22 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Cr–O bond distances ranging from 1.79–2.09 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Cr–O bond distances ranging from 1.79–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and two Cr5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr5+ atoms.