Materials Data on CrMoAs2 by Materials Project

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

DOI:https://doi.org/10.17188/1696677· OSTI ID:1696677

MoCrAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent CrAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent CrAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–As bond distances ranging from 2.54–2.71 Å. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent CrAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent CrAs6 pentagonal pyramids, and faces with two equivalent CrAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cr–As bond distances ranging from 2.43–2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to two equivalent Mo3+ and four equivalent Cr3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to four equivalent Mo3+ and two 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: 1696677
• Report Number(s): mp-1226254
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cr-Mo
CrMoAs2
crystal structure