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Title: Materials Data on BaGd2O4 by Materials Project

Abstract

BaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Gd–O bond distances ranging from 2.30–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form distorted edge-sharing OBa2Gd3 square pyramids. In the fourth O2-more » site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17143
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; BaGd2O4; Ba-Gd-O
OSTI Identifier:
1192354
DOI:
https://doi.org/10.17188/1192354

Citation Formats

The Materials Project. Materials Data on BaGd2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192354.
The Materials Project. Materials Data on BaGd2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1192354
The Materials Project. 2020. "Materials Data on BaGd2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1192354. https://www.osti.gov/servlets/purl/1192354. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192354,
title = {Materials Data on BaGd2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Gd–O bond distances ranging from 2.30–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form distorted edge-sharing OBa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms.},
doi = {10.17188/1192354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}