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Title: Materials Data on Ba3Lu(BO2)9 by Materials Project

Abstract

LuBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.91 Å) Ba–O bond lengths. Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bentmore » 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-561253
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; Ba3Lu(BO2)9; B-Ba-Lu-O
OSTI Identifier:
1271963
DOI:
https://doi.org/10.17188/1271963

Citation Formats

The Materials Project. Materials Data on Ba3Lu(BO2)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271963.
The Materials Project. Materials Data on Ba3Lu(BO2)9 by Materials Project. United States. doi:https://doi.org/10.17188/1271963
The Materials Project. 2020. "Materials Data on Ba3Lu(BO2)9 by Materials Project". United States. doi:https://doi.org/10.17188/1271963. https://www.osti.gov/servlets/purl/1271963. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271963,
title = {Materials Data on Ba3Lu(BO2)9 by Materials Project},
author = {The Materials Project},
abstractNote = {LuBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.91 Å) Ba–O bond lengths. Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.},
doi = {10.17188/1271963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}