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Title: Materials Data on Ba2NdV3O11 by Materials Project

Abstract

Ba2NdV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1214860
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; Ba2NdV3O11; Ba-Nd-O-V
OSTI Identifier:
1653773
DOI:
https://doi.org/10.17188/1653773

Citation Formats

The Materials Project. Materials Data on Ba2NdV3O11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653773.
The Materials Project. Materials Data on Ba2NdV3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1653773
The Materials Project. 2019. "Materials Data on Ba2NdV3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1653773. https://www.osti.gov/servlets/purl/1653773. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653773,
title = {Materials Data on Ba2NdV3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom.},
doi = {10.17188/1653773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}