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Title: Materials Data on Ca3La3(BO3)5 by Materials Project

Abstract

Ca3La3(BO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.84 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the third O2- site,more » O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-6709
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; Ca3La3(BO3)5; B-Ca-La-O
OSTI Identifier:
1281742
DOI:
10.17188/1281742

Citation Formats

The Materials Project. Materials Data on Ca3La3(BO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281742.
The Materials Project. Materials Data on Ca3La3(BO3)5 by Materials Project. United States. doi:10.17188/1281742.
The Materials Project. 2020. "Materials Data on Ca3La3(BO3)5 by Materials Project". United States. doi:10.17188/1281742. https://www.osti.gov/servlets/purl/1281742. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281742,
title = {Materials Data on Ca3La3(BO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3La3(BO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.84 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, and one B3+ atom.},
doi = {10.17188/1281742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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