Materials Data on Li11(CoO4)2 by Materials Project

Abstract

Li11(CoO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two 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 CoO4 tetrahedra, corners with six 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 1.99–2.14 Å. In the second 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, 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 2.00–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight 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 three shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 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 eight 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 2.04–2.08 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 six 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 2.00–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six 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 2.00–2.11 Å. In the eleventh 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 four 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 1.98–2.10 Å. In the twelfth 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 four 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 1.97–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four 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 1.89–2.03 Å. In the fourteenth 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 four 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 1.97–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the nineteenth 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 four 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 1.96–2.17 Å. In the twentieth 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 four 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 1.96–2.18 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (2.02 Å) Li–O bond length. In the twenty-second 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 four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There is two shorter (1.89 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.04 Å) Co–O bond lengths. In the fourth Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–69°. In the third O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the seventh O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, a