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Title: Materials Data on Nd3Ta(Cl3O2)2 by Materials Project

Abstract

Nd3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Nd–O bond lengths are 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.89–3.08 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1209886
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; Nd3Ta(Cl3O2)2; Cl-Nd-O-Ta
OSTI Identifier:
1738487
DOI:
https://doi.org/10.17188/1738487

Citation Formats

The Materials Project. Materials Data on Nd3Ta(Cl3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738487.
The Materials Project. Materials Data on Nd3Ta(Cl3O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738487
The Materials Project. 2020. "Materials Data on Nd3Ta(Cl3O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738487. https://www.osti.gov/servlets/purl/1738487. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738487,
title = {Materials Data on Nd3Ta(Cl3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Nd–O bond lengths are 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.89–3.08 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.},
doi = {10.17188/1738487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}