Materials Data on Mg4Te3Se by Materials Project
Mg4Te3Se is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing MgTe2Se2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–Se bond lengths are 2.66 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four equivalent Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. Se2- is bonded to four equivalent Mg2+ atoms to form SeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight equivalent TeMg4 tetrahedra.
- 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:
- 1701144
- Report Number(s):
- mp-1222094
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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