DOI: 10.17188/1297474
title: Materials Data on Li10Cr(SiO5)2 by Materials Project

description: Li10Cr(SiO5)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first 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 1.98–2.67 Å. In the second 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 2.00–2.53 Å. In the third 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 1.99–2.52 Å. In the fourth 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 1.91–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.02 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.03 Å. In the fourteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.48 Å. In the eighteenth 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 2.00–2.53 Å. In the nineteenth 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 1.99–2.54 Å. In the twentieth 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 1.98–2.09 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO5 square pyramids and corners with twelve LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO5 square pyramids and corners with twelve LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with three OLi5Cr octahedra, a cornercorner with one OLi4Cr2 pentagonal pyramid, an edgeedge with one OLi4Cr2 octahedra, an edgeedge with one OLi4Cr2 pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–54°. In the second O2- site, O2- is bonded to five Li1+ and one Cr2+ atom to form OLi5Cr octahedra that share corners with two equivalent OLi4Si trigonal bipyramids, an edgeedge with one OLi4Cr2 octahedra, and an edgeedge with one OLi4Cr2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Cr2+ atom to form OLi5Cr octahedra that share corners with two equivalent OLi4Si trigonal bipyramids, an edgeedge with one OLi4Cr2 octahedra, and an edgeedge with one OLi4Cr2 pentagonal pyramid. In the eighteenth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with three OLi5Cr octahedra, a cornercorner with one OLi4Cr2 pentagonal pyramid, an edgeedge with one OLi4Cr2 octahedra, an edgeedge with one OLi4Cr2 pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–55°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Cr2+ atoms to form distorted OLi4Cr2 octahedra that share corners with two OLi4Si trigonal bipyramids, edges with two OLi5Cr octahedra, edges with two equivalent OLi4Cr2 pentagonal pyramids, and edges with two OLi4Si trigonal bipyramids. In the twentieth O2- site, O2- is bonded to four Li1+ and two Cr2+ atoms to form distorted OLi4Cr2 pentagonal pyramids that share corners with two OLi4Si trigonal bipyramids, edges with four OLi5Cr octahedra, and edges with two OLi4Si trigonal bipyramids.