Materials Data on V3Cr3B8 by Materials Project

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

DOI:https://doi.org/10.17188/1747541· OSTI ID:1747541

V3Cr3B8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are six shorter (2.21 Å) and one longer (2.27 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.36 Å. In the third V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.35 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.27 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.19–2.28 Å. In the third Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.26 Å. There are eight inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+ and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.75 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, and two equivalent B+1.50- atoms. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+, one Cr2+, and two equivalent B+1.50- atoms. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, and two equivalent B+1.50- atoms. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three V2+, four equivalent Cr2+, and two equivalent B+1.50- 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: 1747541
• Report Number(s): mp-1216493
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cr-V
V3Cr3B8
crystal structure