Materials Data on LiV2(OF)3 by Materials Project
LiV2(OF)3 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. There are a spread of Li–F bond distances ranging from 2.01–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. There are a spread of Li–F bond distances ranging from 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. There are two shorter (1.99 Å) and one longer (2.48 Å) Li–F bond lengths. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of V–O bond distances ranging from 1.79–1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.10 Å. In the second V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of V–O bond distances ranging from 1.73–1.94 Å. There are two shorter (2.02 Å) and one longer (2.13 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of V–O bond distances ranging from 1.75–2.00 Å. There are a spread of V–F bond distances ranging from 1.99–2.19 Å. In the fourth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of V–O bond distances ranging from 1.72–1.93 Å. There are a spread of V–F bond distances ranging from 1.97–2.22 Å. In the fifth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of V–O bond distances ranging from 1.77–1.96 Å. There are a spread of V–F bond distances ranging from 2.00–2.10 Å. In the sixth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There is one shorter (1.71 Å) and two longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms.
- 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:
- 1307724
- Report Number(s):
- mp-782821
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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