Materials Data on Sn2SeS2 by Materials Project
Sn2SeS2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2SeS2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to two equivalent Se2- and four S2- atoms to form edge-sharing SnSe2S4 octahedra. Both Sn–Se bond lengths are 2.72 Å. There are one shorter (2.55 Å) and three longer (2.64 Å) Sn–S bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.88 Å. Both Sn–S bond lengths are 2.68 Å. Se2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn3+ atoms.