DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2Sc2B4O11 by Materials Project

Abstract

Ba2Sc2B4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 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 are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded inmore » a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.« less

Publication Date:
Other Number(s):
mp-558688
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; Ba2Sc2B4O11; B-Ba-O-Sc
OSTI Identifier:
1270450
DOI:
https://doi.org/10.17188/1270450

Citation Formats

The Materials Project. Materials Data on Ba2Sc2B4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270450.
The Materials Project. Materials Data on Ba2Sc2B4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1270450
The Materials Project. 2020. "Materials Data on Ba2Sc2B4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1270450. https://www.osti.gov/servlets/purl/1270450. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1270450,
title = {Materials Data on Ba2Sc2B4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sc2B4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 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 are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one 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 1-coordinate geometry to two equivalent Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.},
doi = {10.17188/1270450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}