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Title: Materials Data on LiBC2(O2F)2 by Materials Project

Abstract

LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.27 Å) Li–O bond lengths. Both Li–F bond lengths are 2.11 Å. B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. Both B–O bond lengths are 1.53 Å. Both B–F bond lengths are 1.39 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1105683
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBC2(O2F)2; B-C-F-Li-O
OSTI Identifier:
1663454
DOI:
https://doi.org/10.17188/1663454

Citation Formats

The Materials Project. Materials Data on LiBC2(O2F)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1663454.
The Materials Project. Materials Data on LiBC2(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663454
The Materials Project. 2018. "Materials Data on LiBC2(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663454. https://www.osti.gov/servlets/purl/1663454. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1663454,
title = {Materials Data on LiBC2(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.27 Å) Li–O bond lengths. Both Li–F bond lengths are 2.11 Å. B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. Both B–O bond lengths are 1.53 Å. Both B–F bond lengths are 1.39 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.},
doi = {10.17188/1663454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}