Materials Data on Li4VAs2O9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1708012· OSTI ID:1708012

Li4VO(AsO4)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.66 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra. There is one shorter (1.63 Å) and four longer (2.02 Å) V–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V4+, and one As5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one As5+ 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: 1708012
• Report Number(s): mp-1177164
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Li-O-V
Li4VAs2O9
crystal structure