DOI: 10.17188/1721314
title: Materials Data on Zn2Cu10Sn5Hg3S20 by Materials Project

description: Cu10Hg3Zn2Sn5S20 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four HgS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent HgS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four HgS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four SnS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Hg–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.41 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four HgS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Sn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the sixth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the seventh S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the eighth S2- site, S2- is bonded to two Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra. In the ninth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.