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Title: Materials Data on NdBr2Cl by Materials Project

Abstract

NdBr2Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.02–3.18 Å. There are one shorter (3.05 Å) and one longer (3.15 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.04–3.27 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Nd–Cl bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonalmore » non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220195
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; NdBr2Cl; Br-Cl-Nd
OSTI Identifier:
1733011
DOI:
https://doi.org/10.17188/1733011

Citation Formats

The Materials Project. Materials Data on NdBr2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733011.
The Materials Project. Materials Data on NdBr2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1733011
The Materials Project. 2020. "Materials Data on NdBr2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1733011. https://www.osti.gov/servlets/purl/1733011. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733011,
title = {Materials Data on NdBr2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {NdBr2Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.02–3.18 Å. There are one shorter (3.05 Å) and one longer (3.15 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.04–3.27 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Nd–Cl bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms.},
doi = {10.17188/1733011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}