DOI: 10.17188/1308858
title: Materials Data on Li21(CoO4)4 by Materials Project

description: Li21(CoO4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-one inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.07 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with eleven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form distorted OLi5Co octahedra that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi5Co octahedra, an edgeedge with one OLi6Co pentagonal bipyramid, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the second O2- site, O2- is bonded to four Li1+ and one Co+2.75+ atom to form OLi4Co trigonal bipyramids that share corners with three OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, corners with two equivalent OLi4Co square pyramids, and edges with two OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 55–69°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+2.75+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form OLi5Co octahedra that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, an edgeedge with one OLi5Co octahedra, edges with two OLi6Co pentagonal bipyramids, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+2.75+ atom. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form distorted OLi5Co octahedra that share corners with two equivalent OLi4Co square pyramids, a cornercorner with one OLi4Co trigonal bipyramid, and an edgeedge with one OLi6Co pentagonal bipyramid. In the seventh O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, edges with two OLi5Co octahedra, and edges with three OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co+2.75+ atom. In the ninth O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, an edgeedge with one OLi5Co octahedra, and edges with four OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co+2.75+ atom. In the eleventh O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi5Co octahedra, and edges with three OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the twe