Materials Data on MnAs2H16(S2N)4 by Materials Project

Abstract

Mn(AsS4)2(NH4)4 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and two Mn(AsS4)2 clusters. In each Mn(AsS4)2 cluster, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom.