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Title: Materials Data on Nd4(SBr2)3 by Materials Project

Abstract

Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. Inmore » the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.« less

Publication Date:
Other Number(s):
mp-555088
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; Nd4(SBr2)3; Br-Nd-S
OSTI Identifier:
1268621
DOI:
https://doi.org/10.17188/1268621

Citation Formats

The Materials Project. Materials Data on Nd4(SBr2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268621.
The Materials Project. Materials Data on Nd4(SBr2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1268621
The Materials Project. 2020. "Materials Data on Nd4(SBr2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1268621. https://www.osti.gov/servlets/purl/1268621. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268621,
title = {Materials Data on Nd4(SBr2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent 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 3-coordinate geometry to three equivalent Nd3+ atoms.},
doi = {10.17188/1268621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}