Materials Data on Li4V3CrO8 by Materials Project
Li4V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and six O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and four O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.47 Å. In the second V3+ site, V3+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V3+ site, V3+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.46 Å. In the fourth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.50 Å. Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two V3+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two equivalent V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1298961
- Report Number(s):
- mp-769628
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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