Materials Data on Si3Os by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268322· OSTI ID:1268322

OsSi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os4+ sites. In the first Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. In the second Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted body-centered cubic geometry to four Os4+ and four Si+1.33- atoms. All Si–Si bond lengths are 2.61 Å. In the second Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra. In the third Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra.

• 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: 1268322
• Report Number(s): mp-978508
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Os-Si
Si3Os
crystal structure