Materials Data on ZnAgPS4 by Materials Project
AgZnPS4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom.