DOI: 10.17188/1704152
title: Materials Data on MnCoCu4(SnS4)2 by Materials Project

description: MnCoCu4(SnS4)2 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Mn–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Co–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CoS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the third S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the eighth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra.