Materials Data on MnZnTe4 by Materials Project

Abstract

MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. 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 Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.