DOI: 10.17188/1733517
title: Materials Data on Mn2Fe3Cu10(SnS4)5 by Materials Project

description: Mn2Fe3Cu10(SnS4)5 is Clathrate-derived structured and crystallizes in the orthorhombic I222 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. All Mn–S bond lengths are 2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.32 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.32 Å. There are three inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with three FeS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.35 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four SnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.54 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Sn–S bond lengths. In the third Sn+3.20+ site, Sn+3.20+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SMnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S2- site, S2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SMnCu2Sn tetrahedra.