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Title: Materials Data on Nd4(WO5)3 by Materials Project

Abstract

Nd4(WO5)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.47 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.46 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 2.31–2.93 Å. In the fourth 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 2.34–2.89 Å. In the fifth 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 2.34–2.88 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometrymore » to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.55 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.80 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.74 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.98 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 1.85–2.12 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the ninth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the tenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the seventeenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the eighteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1220965
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; Nd4(WO5)3; Nd-O-W
OSTI Identifier:
1696209
DOI:
https://doi.org/10.17188/1696209

Citation Formats

The Materials Project. Materials Data on Nd4(WO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696209.
The Materials Project. Materials Data on Nd4(WO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1696209
The Materials Project. 2019. "Materials Data on Nd4(WO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1696209. https://www.osti.gov/servlets/purl/1696209. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1696209,
title = {Materials Data on Nd4(WO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4(WO5)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.47 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.46 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 2.31–2.93 Å. In the fourth 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 2.34–2.89 Å. In the fifth 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 2.34–2.88 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.55 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.80 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.74 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.98 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 1.85–2.12 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the ninth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the tenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the seventeenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the eighteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom.},
doi = {10.17188/1696209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}