Materials Data on Li4V5Cr4O18 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696317· OSTI ID:1696317

Li4V5Cr4O18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five VO6 octahedra, edges with two VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–80°. There are a spread of Li–O bond distances ranging from 2.14–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.64 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.92 Å) and four longer (2.01 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.89–2.12 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent CrO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–69°. There is one shorter (1.95 Å) and four longer (2.01 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.97–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent V4+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three equivalent OLi2V2Cr square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V4+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V4+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V4+, and one Cr3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1696317
• Report Number(s): mp-1177172
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O-V
Li4V5Cr4O18
crystal structure