Materials Data on Si2Ni3 by Materials Project
Abstract
Ni3Si2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–Si bond distances ranging from 2.26–2.46 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ni–Si bond distances ranging from 2.30–2.64 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29667
- 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; Si2Ni3; Ni-Si
- OSTI Identifier:
- 1204150
- DOI:
- https://doi.org/10.17188/1204150
Citation Formats
The Materials Project. Materials Data on Si2Ni3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204150.
The Materials Project. Materials Data on Si2Ni3 by Materials Project. United States. doi:https://doi.org/10.17188/1204150
The Materials Project. 2020.
"Materials Data on Si2Ni3 by Materials Project". United States. doi:https://doi.org/10.17188/1204150. https://www.osti.gov/servlets/purl/1204150. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1204150,
title = {Materials Data on Si2Ni3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Si2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–Si bond distances ranging from 2.26–2.46 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ni–Si bond distances ranging from 2.30–2.64 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.54 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.51 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.52 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ni+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Ni+2.67+ atoms.},
doi = {10.17188/1204150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}