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Title: Materials Data on Sc4Si7Ni by Materials Project

Abstract

Sc4NiSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–3.00 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengthsmore » are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-1219409
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; Sc4Si7Ni; Ni-Sc-Si
OSTI Identifier:
1707119
DOI:
https://doi.org/10.17188/1707119

Citation Formats

The Materials Project. Materials Data on Sc4Si7Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707119.
The Materials Project. Materials Data on Sc4Si7Ni by Materials Project. United States. doi:https://doi.org/10.17188/1707119
The Materials Project. 2020. "Materials Data on Sc4Si7Ni by Materials Project". United States. doi:https://doi.org/10.17188/1707119. https://www.osti.gov/servlets/purl/1707119. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707119,
title = {Materials Data on Sc4Si7Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Sc4NiSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–3.00 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1707119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}