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Title: Materials Data on Nd3SiS6Cl by Materials Project

Abstract

Nd3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent SiS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.79–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.09 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. The Nd–Cl bond length is 2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13more » Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two equivalent NdS7 pentagonal bipyramids. There are three shorter (2.13 Å) and one longer (2.16 Å) Si–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the eighth S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559779
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; Nd3SiS6Cl; Cl-Nd-S-Si
OSTI Identifier:
1271041
DOI:
https://doi.org/10.17188/1271041

Citation Formats

The Materials Project. Materials Data on Nd3SiS6Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271041.
The Materials Project. Materials Data on Nd3SiS6Cl by Materials Project. United States. doi:https://doi.org/10.17188/1271041
The Materials Project. 2020. "Materials Data on Nd3SiS6Cl by Materials Project". United States. doi:https://doi.org/10.17188/1271041. https://www.osti.gov/servlets/purl/1271041. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1271041,
title = {Materials Data on Nd3SiS6Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent SiS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.79–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.09 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. The Nd–Cl bond length is 2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two equivalent NdS7 pentagonal bipyramids. There are three shorter (2.13 Å) and one longer (2.16 Å) Si–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the eighth S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},
doi = {10.17188/1271041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}