Materials Data on Li8Cr2O9 by Materials Project

Abstract

Li8Cr2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, edges with eight LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cr–O bond distances ranging from 1.83–2.04 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, edges with seven LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Cr–O bond distances ranging from 1.74–2.10 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with eight LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cr–O bond distances ranging from 1.80–2.21 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with seven LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.72–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form OLi5Cr octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–26°. In the second O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 7–26°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the sixth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the eighth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–22°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing oct