Materials Data on VCrP2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757273· OSTI ID:1757273

VCrP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six P3- atoms to form distorted VP6 octahedra that share corners with four equivalent VP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent VP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent VP6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–P bond distances ranging from 2.35–2.52 Å. Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with eight equivalent VP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with four equivalent VP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.30–2.43 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Cr3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Cr3+ 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: 1757273
• Report Number(s): mp-1216354
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-P-V
VCrP2
crystal structure