Materials Data on Ag4P2S7 by Materials Project

Abstract

Ag4P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.73 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SAg3P trigonal pyramids. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.