Materials Data on Mg4Te3Se by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1701144· OSTI ID:1701144

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: 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: 1701144
• Report Number(s): mp-1222094
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Se-Te
Mg4Te3Se
crystal structure