Materials Data on MnMoAs2 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684374· OSTI ID:1684374

MoMnAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mo4+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent MoAs6 octahedra, edges with two equivalent MoAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–As bond distances ranging from 2.48–2.67 Å. Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent MoAs6 octahedra, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–As bond distances ranging from 2.49–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Mn2+ atoms. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three equivalent Mo4+ and three equivalent Mn2+ 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: 1684374
• Report Number(s): mp-1221596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-Mo
MnMoAs2
crystal structure