Materials Data on Al2HgSe4 by Materials Project
HgAl2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Hg2+ and two Al3+ 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:
- 1204794
- Report Number(s):
- mp-3038
- Country of Publication:
- United States
- Language:
- English
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