Materials Data on Zn3GaAgS5 by Materials Project

Abstract

AgZn3GaS5 is Stannite-like 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 four GaS4 tetrahedra and corners with eight ZnS4 tetrahedra. All Ag–S bond lengths are 2.55 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three GaS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.56 Å. There are six 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 GaS4 tetrahedra, corners with three AgS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with three GaS4 tetrahedra, and corners with six ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with three GaS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.42 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with four GaS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.42 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three GaS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.38 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.43 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 four AgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg 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+ and three Zn2+ atoms to form corner-sharing SZn3Ag tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the fifth S2- site, S2- is bonded to three Zn2+ and one Ga3+ atom to form corner-sharing SZn3Ga 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+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the eighth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the ninth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one Ga3+ atom to form corner-sharing SZn2GaAg tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.