Materials Data on Zn3Cu6(AsS3)4 by Materials Project

Abstract

Cu6Zn3(AsS3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 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 ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 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 ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.38 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the sixth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eighth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the ninth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra.