Materials Data on Mn2Cu10Sb4S13 by Materials Project

Abstract

Mn2Cu10Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and four equivalent Cu1+ atoms to form corner-sharing SMn2Cu4 octahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Sb3+ atom to form SMnCu2Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.