Materials Data on MnAg4(SbS3)2 by Materials Project

Abstract

MnAg4(SbS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent AgS4 trigonal pyramids and edges with two equivalent AgS4 trigonal pyramids. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent AgS4 trigonal pyramids, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Ag–S bond distances ranging from 2.63–2.72 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded to one Mn2+, two Ag1+, and one Sb3+ atom to form distorted corner-sharing SMnAg2Sb tetrahedra.