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Title: Materials Data on Sm4Si9Ni7 by Materials Project

Abstract

Sm4Ni7Si9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.92–3.11 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.99–3.15 Å. There are five inequivalent Ni+1.71+ sites. In the first Ni+1.71+ site, Ni+1.71+ is bonded in a distorted water-like geometry to four Si+2.22- atoms. There are two shorter (2.30 Å) and two longer (2.83 Å) Ni–Si bond lengths. In the second Ni+1.71+ site, Ni+1.71+ is bonded to four Si+2.22- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.33 Å. In the third Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. In the fourth Ni+1.71+ site, Ni+1.71+ is bonded in a 6-coordinate geometry to six Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging frommore » 2.34–2.73 Å. In the fifth Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.52 Å. There are seven inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, three Ni+1.71+, and two Si+2.22- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, four Ni+1.71+, and one Si+2.22- atom. The Si–Si bond length is 2.45 Å. In the third Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fourth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the sixth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the seventh Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to four Sm2+, five Ni+1.71+, and two equivalent Si+2.22- atoms.« less

Publication Date:
Other Number(s):
mp-1219171
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; Sm4Si9Ni7; Ni-Si-Sm
OSTI Identifier:
1680961
DOI:
https://doi.org/10.17188/1680961

Citation Formats

The Materials Project. Materials Data on Sm4Si9Ni7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680961.
The Materials Project. Materials Data on Sm4Si9Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1680961
The Materials Project. 2020. "Materials Data on Sm4Si9Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1680961. https://www.osti.gov/servlets/purl/1680961. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680961,
title = {Materials Data on Sm4Si9Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm4Ni7Si9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.92–3.11 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.99–3.15 Å. There are five inequivalent Ni+1.71+ sites. In the first Ni+1.71+ site, Ni+1.71+ is bonded in a distorted water-like geometry to four Si+2.22- atoms. There are two shorter (2.30 Å) and two longer (2.83 Å) Ni–Si bond lengths. In the second Ni+1.71+ site, Ni+1.71+ is bonded to four Si+2.22- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.33 Å. In the third Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. In the fourth Ni+1.71+ site, Ni+1.71+ is bonded in a 6-coordinate geometry to six Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.73 Å. In the fifth Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.52 Å. There are seven inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, three Ni+1.71+, and two Si+2.22- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, four Ni+1.71+, and one Si+2.22- atom. The Si–Si bond length is 2.45 Å. In the third Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fourth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the sixth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the seventh Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to four Sm2+, five Ni+1.71+, and two equivalent Si+2.22- atoms.},
doi = {10.17188/1680961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}