Materials Data on Li2B6O9F2 by Materials Project
Li2B6O9F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. The Li–F bond length is 1.95 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There is one shorter (1.43 Å) and one longer (1.47 Å) B–O bond length. There is one shorter (1.43 Å) and one longer (1.44 Å) B–F bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ 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:
- 1682138
- Report Number(s):
- mp-1200209
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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