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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Mg2TeSe by Materials Project

Mg2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing MgTeSe3 tetrahedra. The Mg–Te bond length is 2.80 Å. All Mg–Se bond lengths are 2.67 Å. In the second Mg2+ site, Mg2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing MgTe3Se tetrahedra. All Mg–Te bond lengths are 2.77 Å. The Mg–Se bond length is 2.60 Å. Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SeMg4 tetrahedra. Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SeMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗