Materials Data on V5Fe5Si6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700925· OSTI ID:1700925

V5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.69 Å. In the second V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.45–2.69 Å. In the third V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.43–2.65 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.38–2.42 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with two equivalent FeSi5 trigonal bipyramids and edges with six VSi5 trigonal bipyramids. There are three shorter (2.36 Å) and two longer (2.62 Å) Fe–Si bond lengths. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four V2+, five Fe+2.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.66 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four V2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to three V2+, six Fe+2.80+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five V2+ and four equivalent Fe+2.80+ 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: 1700925
• Report Number(s): mp-1216470
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Si-V
V5Fe5Si6
crystal structure