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Title: Materials Data on Ba2NdBiO6 by Materials Project

Abstract

Ba2NdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Bi–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Bi5+ atom.

Publication Date:
Other Number(s):
mp-546321
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; Ba2NdBiO6; Ba-Bi-Nd-O
OSTI Identifier:
1267188
DOI:
https://doi.org/10.17188/1267188

Citation Formats

The Materials Project. Materials Data on Ba2NdBiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267188.
The Materials Project. Materials Data on Ba2NdBiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1267188
The Materials Project. 2020. "Materials Data on Ba2NdBiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1267188. https://www.osti.gov/servlets/purl/1267188. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267188,
title = {Materials Data on Ba2NdBiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Bi–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Bi5+ atom.},
doi = {10.17188/1267188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}