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Title: Materials Data on Li3Nd2H6(N3O10)3 by Materials Project

Abstract

Li3Nd2H6(N3O10)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.75 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are two inequivalent H1+ sites. In the firstmore » H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723059
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; Li3Nd2H6(N3O10)3; H-Li-N-Nd-O
OSTI Identifier:
1287588
DOI:
10.17188/1287588

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Nd2H6(N3O10)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287588.
Persson, Kristin, & Project, Materials. Materials Data on Li3Nd2H6(N3O10)3 by Materials Project. United States. doi:10.17188/1287588.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Li3Nd2H6(N3O10)3 by Materials Project". United States. doi:10.17188/1287588. https://www.osti.gov/servlets/purl/1287588. Pub date:Fri May 02 00:00:00 EDT 2014
@article{osti_1287588,
title = {Materials Data on Li3Nd2H6(N3O10)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Nd2H6(N3O10)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.62–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.75 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom.},
doi = {10.17188/1287588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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