U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn(CrSe2)2 by Materials Project
Abstract
Mn(CrSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.52–2.62 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent MnSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom.
- Publication Date:
- Other Number(s):
- mp-1025180
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Mn-Se; Mn(CrSe2)2; crystal structure
- OSTI Identifier:
- 1355209
- DOI:
- https://doi.org/10.17188/1355209
Citation Formats
Materials Data on Mn(CrSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355209.
Materials Data on Mn(CrSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355209
2020.
"Materials Data on Mn(CrSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355209. https://www.osti.gov/servlets/purl/1355209. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1355209,
title = {Materials Data on Mn(CrSe2)2 by Materials Project},
abstractNote = {Mn(CrSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.52–2.62 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent MnSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom.},
doi = {10.17188/1355209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}