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Title: Materials Data on Nd7(BrO6)3 by Materials Project

Abstract

Nd7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Nd7O18 framework. In the Nd7O18 framework, there are three inequivalent Nd3+ sites. In the first 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 2.32–2.60 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.61 Å) Nd–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fourth O2- site,more » O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1210868
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; Nd7(BrO6)3; Br-Nd-O
OSTI Identifier:
1759577
DOI:
https://doi.org/10.17188/1759577

Citation Formats

The Materials Project. Materials Data on Nd7(BrO6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759577.
The Materials Project. Materials Data on Nd7(BrO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1759577
The Materials Project. 2020. "Materials Data on Nd7(BrO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1759577. https://www.osti.gov/servlets/purl/1759577. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759577,
title = {Materials Data on Nd7(BrO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Nd7O18 framework. In the Nd7O18 framework, there are three inequivalent Nd3+ sites. In the first 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 2.32–2.60 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.61 Å) Nd–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Nd3+ and one O2- atom.},
doi = {10.17188/1759577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}