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Materials Data on LiVCO4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1679731· OSTI ID:1679731
LiVCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ 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:
1679731
Report Number(s):
mp-1176541
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-Li-O-V
LiVCO4
crystal structure