Materials Data on Li7CrO6 by Materials Project

Abstract

Li7CrO6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one Cr5+ atom to form distorted corner-sharing OLi4Cr trigonal bipyramids.