Materials Data on TiMn2VAs4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741624· OSTI ID:1741624

TiVMn2As4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent TiAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Ti–As bond lengths are 2.59 Å. V4+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent TiAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.51 Å) and four longer (2.55 Å) V–As bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent TiAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.55 Å) and two longer (2.58 Å) Mn–As bond lengths. In the second Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with four equivalent TiAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are four shorter (2.54 Å) and two longer (2.57 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Ti4+, one V4+, and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing AsTi2Mn3V pentagonal pyramids. In the second As3- site, As3- is bonded in a 6-coordinate geometry to one Ti4+, two equivalent V4+, and three 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: 1741624
• Report Number(s): mp-1216856
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-Ti-V
TiMn2VAs4
crystal structure