U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1105064
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mg(SiNi)6; Mg-Ni-Si; crystal structure
- OSTI Identifier:
- 1717174
- DOI:
- https://doi.org/10.17188/1717174
Citation Formats
Materials Data on Mg(SiNi)6 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1717174.
Materials Data on Mg(SiNi)6 by Materials Project. United States. doi:https://doi.org/10.17188/1717174
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 04:00:00 UTC 2018
@article{osti_1717174,
title = {Materials Data on Mg(SiNi)6 by 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}
}