DOI: 10.17188/1740559
title: Materials Data on Cu3Ag3(PS4)2 by Materials Project

description: Ag3Cu3(PS4)2 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.53 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.59 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six AgS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six AgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six AgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.07–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two Cu1+, and one P5+ atom to form SCu2AgP tetrahedra that share corners with ten SCuAg2P tetrahedra and corners with two equivalent SCu2AgP trigonal pyramids. In the second S2- site, S2- is bonded to two Ag1+, one Cu1+, and one P5+ atom to form SCuAg2P tetrahedra that share corners with ten SCuAg2P tetrahedra and corners with two equivalent SCu2AgP trigonal pyramids. In the third S2- site, S2- is bonded to two Ag1+, one Cu1+, and one P5+ atom to form distorted corner-sharing SCuAg2P tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, two Cu1+, and one P5+ atom to form distorted corner-sharing SCu2AgP trigonal pyramids. In the fifth S2- site, S2- is bonded to one Ag1+, two Cu1+, and one P5+ atom to form corner-sharing SCu2AgP tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+, one Cu1+, and one P5+ atom to form corner-sharing SCuAg2P tetrahedra. In the seventh S2- site, S2- is bonded to one Ag1+, two Cu1+, and one P5+ atom to form corner-sharing SCu2AgP tetrahedra. In the eighth S2- site, S2- is bonded to two Ag1+, one Cu1+, and one P5+ atom to form corner-sharing SCuAg2P tetrahedra.