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Title: Materials Data on BaNd2BeO5 by Materials Project

Abstract

BaBeNd2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bondmore » geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Be2+, and two equivalent Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17836
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; BaNd2BeO5; Ba-Be-Nd-O
OSTI Identifier:
1192724
DOI:
https://doi.org/10.17188/1192724

Citation Formats

The Materials Project. Materials Data on BaNd2BeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192724.
The Materials Project. Materials Data on BaNd2BeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1192724
The Materials Project. 2020. "Materials Data on BaNd2BeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1192724. https://www.osti.gov/servlets/purl/1192724. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192724,
title = {Materials Data on BaNd2BeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBeNd2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Be2+, and two equivalent Nd3+ atoms.},
doi = {10.17188/1192724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}