Materials Data on MgMnTe4 by Materials Project

Abstract

MgMnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six Te+1.50- atoms to form MgTe6 octahedra that share corners with four equivalent MgTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.96 Å) and two longer (2.99 Å) Mg–Te bond lengths. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent MgTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.89 Å) and four longer (2.91 Å) Mn–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å.