DOI: 10.17188/1308989
title: Materials Data on Li9Cr19O48 by Materials Project

description: Li9Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with six CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. There are nineteen inequivalent Cr+4.58+ sites. In the first Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Cr–O bond distances ranging from 1.72–1.77 Å. In the second Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Cr–O bond distances ranging from 1.62–1.71 Å. In the third Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Cr–O bond distances ranging from 1.62–1.71 Å. In the fourth Cr+4.58+ site, Cr+4.58+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.28 Å. In the fifth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the sixth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the seventh Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the eighth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Cr–O bond distances ranging from 1.69–1.85 Å. In the ninth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. In the tenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the eleventh Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CrO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There is one shorter (1.64 Å) and three longer (1.69 Å) Cr–O bond length. In the twelfth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the thirteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the fourteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the fifteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the sixteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the seventeenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the eighteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the nineteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of Cr–O bond distances ranging from 1.73–1.75 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-fourth O2- site, O2- is bonded i