DOI: 10.17188/1308848
title: Materials Data on Li21(Co4O9)2 by Materials Project

description: Li21(Co4O9)2 crystallizes in the triclinic P1 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 a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three LiO4 trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the eleventh 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 1.93–2.61 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.13 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 1.95–2.32 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.66 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.07 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the twenty-first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are eight inequivalent Co+1.88+ sites. In the first Co+1.88+ site, Co+1.88+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. In the second Co+1.88+ site, Co+1.88+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. In the third Co+1.88+ site, Co+1.88+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.22 Å. In the fourth Co+1.88+ site, Co+1.88+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.95 Å. In the fifth Co+1.88+ site, Co+1.88+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.98 Å) Co–O bond length. In the sixth Co+1.88+ site, Co+1.88+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.93 Å. In the seventh Co+1.88+ site, Co+1.88+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the eighth Co+1.88+ site, Co+1.88+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and one Co+1.88+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with five OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, and edges with four OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the third O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with five OLi5Co octahedra, edges with four OLi4Co2 octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–63°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+1.88+ atoms to form distorted OLi4Co2 octahedra that share corners with four OLi5Co octahedra, edges with four OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 48–62°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+1.88+ atoms to form distorted OLi4Co2 octahedra that share corners with four OLi5Co octahedra, edges with four OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 47–62°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+1.88+ atoms to form OLi4Co2 octahedra that share corners with five OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, and edges with four OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with seven OLi4Co2 octahedra and edges with two OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 37–62°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with six OLi4Co2 octahedra, edges with two OLi5Co octahedra, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with six OLi4Co2 octahedra, edges with two OLi5Co octahedra, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+1.88+ atom. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Co+1.88+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+1.88+ atoms to form distorted OLi4Co2 octahedra that share corners with four OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 48–62°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Co+1.88+ atoms to form distorted OLi4Co2 octahedra that share corners with four OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi4Co2 octahedra, and a faceface with one OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 37–64°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+1.88+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co+1.88+ atom. In the sixteenth O2- site, O2- is bonded to four Li1+ and one Co+1.88+ atom to form distorted OLi4Co trigonal bipyramids that share corners with five OLi4Co2 octahedra and edges with two OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 47–72°. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form distorted OLi5Co octahedra that share corners with six OLi4Co2 octahedra, an edgeedge with one OLi5Co octahedra, an edgeedge with one OLi4Co trigonal bipyramid, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. In the eighteenth O2- site, O2- is bonded to five Li1+ and one Co+1.88+ atom to form OLi5Co octahedra that share corners with six OLi4Co2 octahedra, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi5Co octahedra, and a faceface with one OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 37–62°.