Materials Data on Sb2S5 by Materials Project
Sb2S5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb2S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to five S2- atoms to form distorted SbS5 trigonal bipyramids that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent SbS5 trigonal bipyramids, and an edgeedge with one SbS5 trigonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.45–2.98 Å. In the second Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra and corners with two equivalent SbS5 trigonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.42–2.55 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Sb5+ and one S2- atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms.