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Title: Materials Data on Ba3Sc(BO3)3 by Materials Project

Abstract

Ba3Sc(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (3.05 Å) Ba–O bond lengths. 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 2.69–2.95 Å. In the third 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 2.75–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (2.98 Å) Ba–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.16 Å) Sc–O bondmore » lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three 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. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-14972
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; Ba3Sc(BO3)3; B-Ba-O-Sc
OSTI Identifier:
1190979
DOI:
https://doi.org/10.17188/1190979

Citation Formats

The Materials Project. Materials Data on Ba3Sc(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190979.
The Materials Project. Materials Data on Ba3Sc(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1190979
The Materials Project. 2020. "Materials Data on Ba3Sc(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1190979. https://www.osti.gov/servlets/purl/1190979. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190979,
title = {Materials Data on Ba3Sc(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sc(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (3.05 Å) Ba–O bond lengths. 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 2.69–2.95 Å. In the third 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 2.75–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (2.98 Å) Ba–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.16 Å) Sc–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three 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. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.},
doi = {10.17188/1190979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}