Materials Data on Ag5P(S2Cl)2 by Materials Project

Abstract

Ag5PS4Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.01 Å. There are one shorter (2.62 Å) and one longer (3.07 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form AgS2Cl2 tetrahedra that share corners with two equivalent PS4 tetrahedra. Both Ag–S bond lengths are 2.56 Å. Both Ag–Cl bond lengths are 2.66 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent AgS2Cl2 tetrahedra. There are two shorter (2.08 Å) and two longer (2.09 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and one P5+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.