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Title: Materials Data on BaGd2Sc2O7 by Materials Project

Abstract

BaGd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.55 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Sc–O bond distances ranging from 2.06–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms to form edge-sharing OBa2Gd2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-likemore » geometry to three equivalent Gd3+ and one Sc3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202710
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaGd2Sc2O7; Ba-Gd-O-Sc
OSTI Identifier:
1718695
DOI:
https://doi.org/10.17188/1718695

Citation Formats

The Materials Project. Materials Data on BaGd2Sc2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718695.
The Materials Project. Materials Data on BaGd2Sc2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1718695
The Materials Project. 2019. "Materials Data on BaGd2Sc2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1718695. https://www.osti.gov/servlets/purl/1718695. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718695,
title = {Materials Data on BaGd2Sc2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.55 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Sc–O bond distances ranging from 2.06–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms to form edge-sharing OBa2Gd2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Sc3+ atom.},
doi = {10.17188/1718695},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}