Materials Data on SrCu2SnS4 by Materials Project

SrCu2SnS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.35 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Sn4+ atom.