Materials Data on Sn2Sb2S5 by Materials Project
Sn2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2Sb2S5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three SnS5 square pyramids, and edges with four SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.72–3.09 Å. In the second Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three equivalent SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.67–2.93 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to one Sn2+ and four Sb3+ atoms to form distorted SSnSb4 square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with five SSnSb4 square pyramids. In the third S2- site, S2- is bonded to three equivalent Sn2+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SSn3Sb2 square pyramids. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Sn2+ and one Sb3+ atom to form distorted SSn4Sb square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with seven SSnSb4 square pyramids.