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Title: Materials Data on Ba3La2(BO3)4 by Materials Project

Abstract

Ba3La2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.84 Å. In the second 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 2.58–3.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. There are three inequivalent B3+ sites. In the first 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one B3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1280466
Report Number(s):
mp-6446
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba3La2(BO3)4; B-Ba-La-O

Citation Formats

The Materials Project. Materials Data on Ba3La2(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280466.
The Materials Project. Materials Data on Ba3La2(BO3)4 by Materials Project. United States. https://doi.org/10.17188/1280466
The Materials Project. 2020. "Materials Data on Ba3La2(BO3)4 by Materials Project". United States. https://doi.org/10.17188/1280466. https://www.osti.gov/servlets/purl/1280466.
@article{osti_1280466,
title = {Materials Data on Ba3La2(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3La2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.84 Å. In the second 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 2.58–3.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. There are three inequivalent B3+ sites. In the first 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one B3+ atom.},
doi = {10.17188/1280466},
url = {https://www.osti.gov/biblio/1280466}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}