Materials Data on CrP2W by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734050· OSTI ID:1734050

WCrP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. W3+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent WP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent WP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent WP6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of W–P bond distances ranging from 2.46–2.58 Å. Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with eight equivalent WP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with four equivalent WP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.32 Å) and five longer (2.39 Å) Cr–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent W3+ and two equivalent Cr3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent W3+ 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: 1734050
• Report Number(s): mp-1226189
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-P-W
CrP2W
crystal structure