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Title: Materials Data on BaNd2O4 by Materials Project

Abstract

BaNd2O4 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 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form amore » mixture of edge and corner-sharing OBa2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-2892
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; BaNd2O4; Ba-Nd-O
OSTI Identifier:
1202989
DOI:
https://doi.org/10.17188/1202989

Citation Formats

The Materials Project. Materials Data on BaNd2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202989.
The Materials Project. Materials Data on BaNd2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1202989
The Materials Project. 2020. "Materials Data on BaNd2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1202989. https://www.osti.gov/servlets/purl/1202989. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202989,
title = {Materials Data on BaNd2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNd2O4 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 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing OBa2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms.},
doi = {10.17188/1202989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}