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Title: Materials Data on Nd3S2Cl5 by Materials Project

Abstract

Nd3S2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.83–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.82–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.85–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.21 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 edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distortedmore » edge and corner-sharing SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.« less

Publication Date:
Other Number(s):
mp-556023
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; Nd3S2Cl5; Cl-Nd-S
OSTI Identifier:
1269123
DOI:
10.17188/1269123

Citation Formats

The Materials Project. Materials Data on Nd3S2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269123.
The Materials Project. Materials Data on Nd3S2Cl5 by Materials Project. United States. doi:10.17188/1269123.
The Materials Project. 2020. "Materials Data on Nd3S2Cl5 by Materials Project". United States. doi:10.17188/1269123. https://www.osti.gov/servlets/purl/1269123. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269123,
title = {Materials Data on Nd3S2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3S2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.83–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.82–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.85–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.21 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 edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1269123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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