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Title: Materials Data on Nd3S2Br5 by Materials Project

Abstract

Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28297
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; Nd3S2Br5; Br-Nd-S
OSTI Identifier:
1202426
DOI:
https://doi.org/10.17188/1202426

Citation Formats

The Materials Project. Materials Data on Nd3S2Br5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202426.
The Materials Project. Materials Data on Nd3S2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1202426
The Materials Project. 2020. "Materials Data on Nd3S2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1202426. https://www.osti.gov/servlets/purl/1202426. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202426,
title = {Materials Data on Nd3S2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1202426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}