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Title: Materials Data on Nd2Si2PbSe8 by Materials Project

Abstract

Nd2PbSi2Se8 crystallizes in the monoclinic Cc 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 eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.29 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.98–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometrymore » to two Nd3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1220616
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; Nd2Si2PbSe8; Nd-Pb-Se-Si
OSTI Identifier:
1680383
DOI:
https://doi.org/10.17188/1680383

Citation Formats

The Materials Project. Materials Data on Nd2Si2PbSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680383.
The Materials Project. Materials Data on Nd2Si2PbSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1680383
The Materials Project. 2020. "Materials Data on Nd2Si2PbSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1680383. https://www.osti.gov/servlets/purl/1680383. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680383,
title = {Materials Data on Nd2Si2PbSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2PbSi2Se8 crystallizes in the monoclinic Cc 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 eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.29 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.98–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.},
doi = {10.17188/1680383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}