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Title: Materials Data on Nd2WO6 by Materials Project

Abstract

Nd2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.86 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.81 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra and edges with four ONd3W tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one W6+ atom to formmore » a mixture of edge and corner-sharing ONd3W tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-25186
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; Nd2WO6; Nd-O-W
OSTI Identifier:
1200559
DOI:
https://doi.org/10.17188/1200559

Citation Formats

The Materials Project. Materials Data on Nd2WO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200559.
The Materials Project. Materials Data on Nd2WO6 by Materials Project. United States. doi:https://doi.org/10.17188/1200559
The Materials Project. 2017. "Materials Data on Nd2WO6 by Materials Project". United States. doi:https://doi.org/10.17188/1200559. https://www.osti.gov/servlets/purl/1200559. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1200559,
title = {Materials Data on Nd2WO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.86 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.81 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra and edges with four ONd3W tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of edge and corner-sharing ONd3W tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one W6+ atom.},
doi = {10.17188/1200559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}