Materials Data on Mn3As2 by Materials Project
Mn3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 square pyramids, edges with three equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, and edges with four equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mn–As bond distances ranging from 2.47–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 trigonal bipyramids, edges with four equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–As bond distances ranging from 2.43–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight equivalent MnAs5 square pyramids, corners with four equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six equivalent MnAs5 trigonal bipyramids, and faces with two equivalent MnAs5 square pyramids. There are two shorter (2.49 Å) and four longer (2.61 Å) Mn–As bond lengths. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1202986
- Report Number(s):
- mp-28916
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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