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Title: Materials Data on Nd2V2H2Se4O17 by Materials Project

Abstract

(NdV(SeO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one NdV(SeO4)2 framework. In the NdV(SeO4)2 framework, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.88 Å. V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Se4+ atom.more » In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one V5+, and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200480
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; Nd2V2H2Se4O17; H-Nd-O-Se-V
OSTI Identifier:
1684170
DOI:
https://doi.org/10.17188/1684170

Citation Formats

The Materials Project. Materials Data on Nd2V2H2Se4O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684170.
The Materials Project. Materials Data on Nd2V2H2Se4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1684170
The Materials Project. 2019. "Materials Data on Nd2V2H2Se4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1684170. https://www.osti.gov/servlets/purl/1684170. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684170,
title = {Materials Data on Nd2V2H2Se4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {(NdV(SeO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one NdV(SeO4)2 framework. In the NdV(SeO4)2 framework, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.88 Å. V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one V5+, and one Se4+ atom.},
doi = {10.17188/1684170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}