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Title: Materials Data on Mg(SiNi)6 by Materials Project

Abstract

MgNi6Si6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to eight Si+1.33- atoms to form edge-sharing MgSi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.83 Å) Mg–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.37–2.55 Å. In the second Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are four shorter (2.37 Å) and two longer (2.56 Å) Ni–Si bond lengths. There are five inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. Both Si–Ni bond lengths are 2.55 Å. The Si–Si bond length is 2.34 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. There are two shorter (2.55 Å) and four longer (2.56 Å) Si–Ni bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to three equivalent Mg2+ and six Ni1+ atoms. Inmore » the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. The Si–Mg bond length is 2.64 Å. The Si–Si bond length is 2.34 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1105064
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; Mg(SiNi)6; Mg-Ni-Si
OSTI Identifier:
1717174
DOI:
https://doi.org/10.17188/1717174

Citation Formats

The Materials Project. Materials Data on Mg(SiNi)6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1717174.
The Materials Project. Materials Data on Mg(SiNi)6 by Materials Project. United States. doi:https://doi.org/10.17188/1717174
The Materials Project. 2018. "Materials Data on Mg(SiNi)6 by Materials Project". United States. doi:https://doi.org/10.17188/1717174. https://www.osti.gov/servlets/purl/1717174. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1717174,
title = {Materials Data on Mg(SiNi)6 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNi6Si6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to eight Si+1.33- atoms to form edge-sharing MgSi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.83 Å) Mg–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.37–2.55 Å. In the second Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are four shorter (2.37 Å) and two longer (2.56 Å) Ni–Si bond lengths. There are five inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. Both Si–Ni bond lengths are 2.55 Å. The Si–Si bond length is 2.34 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. There are two shorter (2.55 Å) and four longer (2.56 Å) Si–Ni bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to three equivalent Mg2+ and six Ni1+ atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. The Si–Mg bond length is 2.64 Å. The Si–Si bond length is 2.34 Å.},
doi = {10.17188/1717174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}