DOI: 10.17188/1729348
title: Materials Data on MnCo4Cu10(SnS4)5 by Materials Project

description: MnCo4Cu10(SnS4)5 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Mn–S bond lengths are 2.36 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Co–S bond lengths are 2.27 Å. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Co–S bond lengths are 2.27 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the fourth 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 equivalent SnS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CoS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.32 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 corners with four CoS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent CoS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Sn–S bond lengths. There are four 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 Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to one Co2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCoCu2Sn tetrahedra.