Materials Data on MnZnS4 by Materials Project

Abstract

MnZnS4 is Marcasite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S1- atoms to form MnS6 octahedra that share corners with four equivalent MnS6 octahedra and corners with eight equivalent ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are two shorter (2.27 Å) and four longer (2.32 Å) Mn–S bond lengths. Zn2+ is bonded to six S1- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra and corners with eight equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Zn–S bond distances ranging from 2.48–2.58 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Zn2+, and one S1- atom. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Mn2+, one Zn2+, and one S1- atom. The S–S bond length is 2.24 Å.