Materials Data on LiVH2OF5 by Materials Project
LiVH2OF5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.09 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.04 Å. There are a spread of V–F bond distances ranging from 1.83–1.88 Å. In the second V4+ site, V4+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.03 Å. There is three shorter (1.84 Å) and two longer (1.91 Å) V–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ 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:
- 1292501
- Report Number(s):
- mp-762218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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