Materials Data on V3PC by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1663842· OSTI ID:1663842

V3CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both V–C bond lengths are 2.07 Å. There are two shorter (2.43 Å) and one longer (2.55 Å) V–P bond lengths. In the second V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both V–C bond lengths are 1.99 Å. Both V–P bond lengths are 2.36 Å. C4- is bonded to six V+2.33+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 37°. P3- is bonded in a 8-coordinate geometry to eight V+2.33+ 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: 1663842
• Report Number(s): mp-1080573
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-P-V
V3PC
crystal structure