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Title: Materials Data on CsNdNb2O7 by Materials Project

Abstract

CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Nb5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554929
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; CsNdNb2O7; Cs-Nb-Nd-O
OSTI Identifier:
1268257
DOI:
10.17188/1268257

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsNdNb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268257.
Persson, Kristin, & Project, Materials. Materials Data on CsNdNb2O7 by Materials Project. United States. doi:10.17188/1268257.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsNdNb2O7 by Materials Project". United States. doi:10.17188/1268257. https://www.osti.gov/servlets/purl/1268257. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268257,
title = {Materials Data on CsNdNb2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1268257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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