Materials Data on Si4Mo8Pt5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1723836· OSTI ID:1723836

Mo8Pt5Si4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded in a 5-coordinate geometry to three Pt2- and two Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.72–2.81 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Mo–Si bond lengths. In the second Mo+2.25+ site, Mo+2.25+ is bonded in a 5-coordinate geometry to five Pt2- and three Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.75–3.17 Å. There are a spread of Mo–Si bond distances ranging from 2.86–3.13 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded in a 8-coordinate geometry to four Pt2- and four Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.79–2.86 Å. There are a spread of Mo–Si bond distances ranging from 2.71–2.84 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded in a 9-coordinate geometry to five Pt2- and four Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.77–2.95 Å. There are a spread of Mo–Si bond distances ranging from 2.80–2.99 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded in a 9-coordinate geometry to five Pt2- and four Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.84–3.01 Å. There are a spread of Mo–Si bond distances ranging from 2.91–2.94 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded in a 8-coordinate geometry to four Pt2- and four Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.84–2.91 Å. There are a spread of Mo–Si bond distances ranging from 2.67–2.89 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded in a 8-coordinate geometry to five Pt2- and three Si2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.71–3.16 Å. There are a spread of Mo–Si bond distances ranging from 2.96–3.05 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded in a 5-coordinate geometry to three Pt2- and two Si2- atoms. There are two shorter (2.71 Å) and one longer (2.80 Å) Mo–Pt bond lengths. There are one shorter (2.69 Å) and one longer (2.78 Å) Mo–Si bond lengths. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 10-coordinate geometry to six Mo+2.25+, one Pt2-, and three Si2- atoms. The Pt–Pt bond length is 2.82 Å. There are a spread of Pt–Si bond distances ranging from 2.42–2.59 Å. In the second Pt2- site, Pt2- is bonded in a 10-coordinate geometry to seven Mo+2.25+ and three Si2- atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.54 Å. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to six Mo+2.25+, one Pt2-, and two Si2- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Pt–Si bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to seven Mo+2.25+ and two Si2- atoms. There are one shorter (2.36 Å) and one longer (2.45 Å) Pt–Si bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 12-coordinate geometry to eight Mo+2.25+ and four Si2- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.50 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 3-coordinate geometry to seven Mo+2.25+, three Pt2-, and one Si2- atom. The Si–Si bond length is 2.56 Å. In the second Si2- site, Si2- is bonded in a 11-coordinate geometry to six Mo+2.25+, four Pt2-, and one Si2- atom. The Si–Si bond length is 2.70 Å. In the third Si2- site, Si2- is bonded in a 3-coordinate geometry to six Mo+2.25+, three Pt2-, and two Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 11-coordinate geometry to seven Mo+2.25+ and four Pt2- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1723836
• Report Number(s): mp-1209151
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Pt-Si
Si4Mo8Pt5
crystal structure