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Title: Materials Data on K2LiBO3 by Materials Project

Abstract

K2LiBO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. The K–Li bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.63–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. All K–O bond lengths are 2.89 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.82 Å. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. Li1+ is bonded to two K1+ and four O2- atoms to form a mixture of distorted corner and face-sharing LiK2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two equivalent Li1+, andmore » one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two equivalent Li1+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-557632
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; K2LiBO3; B-K-Li-O
OSTI Identifier:
1269932
DOI:
10.17188/1269932

Citation Formats

The Materials Project. Materials Data on K2LiBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269932.
The Materials Project. Materials Data on K2LiBO3 by Materials Project. United States. doi:10.17188/1269932.
The Materials Project. 2020. "Materials Data on K2LiBO3 by Materials Project". United States. doi:10.17188/1269932. https://www.osti.gov/servlets/purl/1269932. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269932,
title = {Materials Data on K2LiBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2LiBO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. The K–Li bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.63–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. All K–O bond lengths are 2.89 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.82 Å. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. Li1+ is bonded to two K1+ and four O2- atoms to form a mixture of distorted corner and face-sharing LiK2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two equivalent Li1+, and one B3+ atom.},
doi = {10.17188/1269932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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