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Title: Materials Data on Li3B5(HO5)2 by Materials Project

Abstract

Li3B5O8(OH)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted edge-sharing OLi2B2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-707105
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; Li3B5(HO5)2; B-H-Li-O
OSTI Identifier:
1286325
DOI:
10.17188/1286325

Citation Formats

The Materials Project. Materials Data on Li3B5(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286325.
The Materials Project. Materials Data on Li3B5(HO5)2 by Materials Project. United States. doi:10.17188/1286325.
The Materials Project. 2020. "Materials Data on Li3B5(HO5)2 by Materials Project". United States. doi:10.17188/1286325. https://www.osti.gov/servlets/purl/1286325. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286325,
title = {Materials Data on Li3B5(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3B5O8(OH)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted edge-sharing OLi2B2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one H1+ atom.},
doi = {10.17188/1286325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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