Materials Data on LiCo3(SiO4)2 by Materials Project
LiCo3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.97–2.42 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. There are nine inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the fifth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the seventh Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the eighth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the ninth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.91–2.05 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with seven CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.33+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom.