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Title: Materials Data on LiB(HO2)2 by Materials Project

Abstract

LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in amore » 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.« less

Publication Date:
Other Number(s):
mp-698205
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; LiB(HO2)2; B-H-Li-O
OSTI Identifier:
1285300
DOI:
https://doi.org/10.17188/1285300

Citation Formats

The Materials Project. Materials Data on LiB(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285300.
The Materials Project. Materials Data on LiB(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285300
The Materials Project. 2020. "Materials Data on LiB(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285300. https://www.osti.gov/servlets/purl/1285300. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1285300,
title = {Materials Data on LiB(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.},
doi = {10.17188/1285300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}