Materials Data on As2SeS2 by Materials Project

Abstract

As2SeS2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2SeS2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.48 Å. Both As–S bond lengths are 2.31 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to one Se2- and two S2- atoms. The As–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. Se2- is bonded in an L-shaped geometry to two As3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms.