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Title: Materials Data on LiBH2OF4 by Materials Project

Abstract

LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore » single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 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. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-730585
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBH2OF4; B-F-H-Li-O
OSTI Identifier:
1287664
DOI:
10.17188/1287664

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiBH2OF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287664.
Persson, Kristin, & Project, Materials. Materials Data on LiBH2OF4 by Materials Project. United States. doi:10.17188/1287664.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiBH2OF4 by Materials Project". United States. doi:10.17188/1287664. https://www.osti.gov/servlets/purl/1287664. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287664,
title = {Materials Data on LiBH2OF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 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. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.},
doi = {10.17188/1287664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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