Materials Data on Li3V2(OF)4 by Materials Project
Li3V2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO4F2 octahedra, edges with three VO4F2 octahedra, and a faceface with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.46 Å. There are a spread of Li–F bond distances ranging from 1.98–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.39 Å. There are a spread of Li–F bond distances ranging from 1.85–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.42 Å. There are a spread of Li–F bond distances ranging from 1.98–2.33 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.37 Å. There are a spread of Li–F bond distances ranging from 1.86–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO4F2 octahedra, edges with three VO4F2 octahedra, and a faceface with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. The Li–F bond length is 1.94 Å. There are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with four VO4F2 octahedra, edges with two equivalent LiO5F octahedra, and a faceface with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of V–O bond distances ranging from 1.72–2.17 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, and an edgeedge with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.73–2.21 Å. Both V–F bond lengths are 1.96 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with four VO4F2 octahedra, edges with two equivalent LiO5F octahedra, and a faceface with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.71–2.21 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) V–F bond length. In the fourth V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, and an edgeedge with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.72–2.22 Å. Both V–F bond lengths are 2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+4.50+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ 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:
- 1304294
- Report Number(s):
- mp-776500
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li2VO2F by Materials Project
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