DOI: 10.17188/1301358
title: Materials Data on LiCr6O11 by Materials Project

description: LiCr6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. There are twelve inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There is three shorter (1.82 Å) and two longer (2.10 Å) Cr–O bond length. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the sixth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the seventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the eighth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the ninth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the tenth Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cr–O bond distances ranging from 1.82–2.11 Å. In the eleventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the twelfth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.