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Title: Materials Data on Nd12Si5Se28 by Materials Project

Abstract

Nd12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight 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 2.93–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.86–3.26 Å. In the third 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 2.93–3.20 Å. In the fourth 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 2.95–3.48 Å. In the fifth 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 2.88–3.51 Å. In the sixth 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 2.94–3.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eightmore » Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.89–3.54 Å. In the eighth 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 2.95–3.17 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.32 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.49 Å) and three longer (2.61 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (2.71 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of corner and edge-sharing SeNd3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted SeNd4 trigonal pyramids that share corners with two SeNd3Si tetrahedra and corners with two equivalent SeNd4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form corner-sharing SeNd3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675363
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; Nd12Si5Se28; Nd-Se-Si
OSTI Identifier:
1282675
DOI:
https://doi.org/10.17188/1282675

Citation Formats

The Materials Project. Materials Data on Nd12Si5Se28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282675.
The Materials Project. Materials Data on Nd12Si5Se28 by Materials Project. United States. doi:https://doi.org/10.17188/1282675
The Materials Project. 2020. "Materials Data on Nd12Si5Se28 by Materials Project". United States. doi:https://doi.org/10.17188/1282675. https://www.osti.gov/servlets/purl/1282675. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282675,
title = {Materials Data on Nd12Si5Se28 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight 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 2.93–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.86–3.26 Å. In the third 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 2.93–3.20 Å. In the fourth 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 2.95–3.48 Å. In the fifth 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 2.88–3.51 Å. In the sixth 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 2.94–3.44 Å. In the seventh 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 2.89–3.54 Å. In the eighth 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 2.95–3.17 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.32 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.49 Å) and three longer (2.61 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (2.71 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of corner and edge-sharing SeNd3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted SeNd4 trigonal pyramids that share corners with two SeNd3Si tetrahedra and corners with two equivalent SeNd4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form corner-sharing SeNd3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.},
doi = {10.17188/1282675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}