Materials Data on Li4CrF6 by Materials Project

Abstract

Li4CrF6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Li–F bond distances ranging from 1.87–2.01 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with three LiF4 trigonal pyramids, edges with two equivalent CrF6 octahedra, an edgeedge with one LiF5 square pyramid, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.54 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with two LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–F bond distances ranging from 1.89–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with three CrF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 16–84°. There are a spread of Li–F bond distances ranging from 1.95–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent LiF5 square pyramids, edges with two equivalent CrF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.51 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent LiF5 square pyramids, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.58 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF5 square pyramids, edges with three LiF6 octahedra, and faces with two equivalent CrF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.35 Å. In the thirteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CrF6 octahedra, a cornercorner with one LiF5 square pyramid, a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 2.02–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three LiF6 octahedra, corners with three LiF4 trigonal pyramids, edges with two equivalent LiF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–F bond distances ranging from 2.05–2.39 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three LiF6 octahedra, corners with two equivalent LiF5 square pyramids, corners with three LiF4 trigonal pyramids, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cr–F bond distances ranging from 2.04–2.38 Å. In the third Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, a cornercorner with one LiF5 square pyramid, corners with two LiF4 trigonal pyramids, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Cr–F bond distances ranging from 2.04–2.30 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the third F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share a cornercorner with one FLi3Cr trigonal pyramid, an edgeedge with one FLi4Cr trigonal bipyramid, and an edgeedge with one FLi3Cr trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form corner-sharing FLi3Cr trigonal pyramids. In the seventh F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share a cornercorner with one FLi4Cr trigonal bipyramid, a cornercorner with one FLi3Cr trigonal pyramid, an edgeedge with one FLi4Cr trigonal bipyramid, and an edgeedge with one FLi3Cr trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the twelfth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cr2+ atom. In the thirteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted FLi3Cr trigonal pyramids that share corners with two FLi3Cr trigonal pyramids and edges with two FLi4Cr trigonal bipyramids. In the fourteenth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the sixteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted corner-sharing FLi3Cr trigonal pyramids. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the eighteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted FLi3Cr trigonal pyramids that share corners with two FLi4Cr trigonal bipyramids and corners with four FLi3Cr trigonal pyramids.