Materials Data on MnCu2SiSe4 by Materials Project
MnCu2SiSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.51–2.58 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.31–2.33 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeMnCu2Si tetrahedra.
- 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:
- 1675586
- Report Number(s):
- mp-1210824
- Country of Publication:
- United States
- Language:
- English
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