Materials Data on MnZn(InS2)4 by Materials Project

Abstract

MnZn(InS2)4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two MnZn(InS2)4 sheets oriented in the (1, 0, 0) direction. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one ZnS4 tetrahedra, corners with five InS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.64 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MnS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.44–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent InS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (2.44 Å) and three longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent MnS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of In–S bond distances ranging from 2.46–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two In3+ atoms to form SMn2In2 tetrahedra that share corners with six SMn2In2 tetrahedra and edges with two equivalent SMnIn3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Mn2+, one Zn2+, and two equivalent In3+ atoms to form distorted SMnZnIn2 tetrahedra that share corners with six SMn2In2 tetrahedra, corners with three equivalent SMnIn3 trigonal pyramids, and an edgeedge with one SMnIn3 trigonal pyramid. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two In3+ atoms. In the eighth S2- site, S2- is bonded to one Mn2+ and three In3+ atoms to form distorted SMnIn3 trigonal pyramids that share corners with three equivalent SMnZnIn2 tetrahedra, corners with two equivalent SMnIn3 trigonal pyramids, and edges with three SMn2In2 tetrahedra.