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Title: Materials Data on BaGd2ZnO5 by Materials Project

Abstract

BaGd2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.35–2.41 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Gd2Zn octahedra.more » The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-15904
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; BaGd2ZnO5; Ba-Gd-O-Zn
OSTI Identifier:
1191453
DOI:
https://doi.org/10.17188/1191453

Citation Formats

The Materials Project. Materials Data on BaGd2ZnO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191453.
The Materials Project. Materials Data on BaGd2ZnO5 by Materials Project. United States. doi:https://doi.org/10.17188/1191453
The Materials Project. 2020. "Materials Data on BaGd2ZnO5 by Materials Project". United States. doi:https://doi.org/10.17188/1191453. https://www.osti.gov/servlets/purl/1191453. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1191453,
title = {Materials Data on BaGd2ZnO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGd2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.35–2.41 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Gd2Zn octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom.},
doi = {10.17188/1191453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}