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Title: Materials Data on Nd9Ga5Se21 by Materials Project

Abstract

Nd9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first 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 2.97–3.18 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 2.97–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.61 Å. In the fourth 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 2.96–3.17 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 2.97–3.32 Å. In the sixth 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 3.00–3.31 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bondedmore » in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.77 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.91 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.76 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three Nd3+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1220629
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; Nd9Ga5Se21; Ga-Nd-Se
OSTI Identifier:
1752854
DOI:
https://doi.org/10.17188/1752854

Citation Formats

The Materials Project. Materials Data on Nd9Ga5Se21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752854.
The Materials Project. Materials Data on Nd9Ga5Se21 by Materials Project. United States. doi:https://doi.org/10.17188/1752854
The Materials Project. 2020. "Materials Data on Nd9Ga5Se21 by Materials Project". United States. doi:https://doi.org/10.17188/1752854. https://www.osti.gov/servlets/purl/1752854. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752854,
title = {Materials Data on Nd9Ga5Se21 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first 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 2.97–3.18 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 2.97–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.61 Å. In the fourth 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 2.96–3.17 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 2.97–3.32 Å. In the sixth 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 3.00–3.31 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.77 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.91 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.76 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three Nd3+ and one Ga3+ atom.},
doi = {10.17188/1752854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}