Materials Data on Si5Pt12 by Materials Project
Pt12Si5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are six inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 4-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.70 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.73 Å. In the third Pt+1.67- site, Pt+1.67- is bonded to four Si4+ atoms to form distorted corner-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.62 Å. In the fourth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–3.10 Å. In the fifth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.98 Å. In the sixth Pt+1.67- site, Pt+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 10-coordinate geometry to ten Pt+1.67- atoms. In the second Si4+ site, Si4+ is bonded in a 8-coordinate geometry to eight Pt+1.67- atoms. In the third Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms. In the fourth Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1273960
- Report Number(s):
- mp-567618
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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