Materials Data on MgAg2(PS3)2 by Materials Project
MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.