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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Mg2TeS by Materials Project

Mg2TeS 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 S2- atoms to form corner-sharing MgTeS3 tetrahedra. The Mg–Te bond length is 2.81 Å. All Mg–S bond lengths are 2.58 Å. In the second Mg2+ site, Mg2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. All Mg–Te bond lengths are 2.74 Å. The Mg–S bond length is 2.47 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 SMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg4Te3S by Materials Project

Mg4Te3S is Enargite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. There are two shorter (2.79 Å) and one longer (2.83 Å) Mg–Te bond lengths. The Mg–S bond length is 2.50 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–Te bond lengths. In the third Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing MgTe2S2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–S bond lengths are 2.58 Å. 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 SMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with two equivalent SMg4 tetrahedra and corners with ten TeMg4 tetrahedra.

36 MATERIALS SCIENCE↗