Materials Data on Li3V4O7F5 by Materials Project
Li3V4O7F5 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 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.19 Å. There are a spread of Li–F bond distances ranging from 1.74–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.81 Å) and one longer (2.24 Å) Li–O bond lengths. There are one shorter (2.02 Å) and one longer (2.74 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.71 Å. There are one shorter (2.00 Å) and one longer (2.48 Å) Li–F bond lengths. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a distorted square co-planar geometry to three O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.61–2.05 Å. The V–F bond length is 2.05 Å. In the second V4+ site, V4+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.57 Å) and one longer (1.73 Å) V–O bond length. The V–F bond length is 1.75 Å. In the third V4+ site, V4+ is bonded in a 2-coordinate geometry to three O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.54–2.17 Å. The V–F bond length is 1.72 Å. In the fourth V4+ site, V4+ is bonded in a 2-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.52 Å) and one longer (1.60 Å) V–O bond length. The V–F bond length is 2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two V4+, and one F1- atom. The O–F bond length is 2.14 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two V4+, and one F1- atom. The O–F bond length is 2.28 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Li1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+, two V4+, and two O2- atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ 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 1-coordinate geometry to two Li1+ 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:
- 1295996
- Report Number(s):
- mp-765375
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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