DOI: 10.17188/1705164
title: Materials Data on Zn3CdGa2(AgS4)2 by Materials Project

description: CdZn3Ga2(AgS4)2 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with four GaS4 tetrahedra, and corners with six ZnS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with four GaS4 tetrahedra, and corners with six ZnS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Ag–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.53–2.56 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with four GaS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with four GaS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.38–2.41 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with six ZnS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with six ZnS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, one Cd2+, one Zn2+, and one Ga3+ atom to form corner-sharing SZnCdGaAg tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the third S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, one Cd2+, one Zn2+, and one Ga3+ atom to form corner-sharing SZnCdGaAg tetrahedra. In the fifth S2- site, S2- is bonded to one Ag1+, one Cd2+, one Zn2+, and one Ga3+ atom to form corner-sharing SZnCdGaAg tetrahedra. In the sixth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the seventh S2- site, S2- is bonded to one Ag1+, one Cd2+, one Zn2+, and one Ga3+ atom to form corner-sharing SZnCdGaAg tetrahedra. In the eighth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra.