Materials Data on Zr2(SeS)3 by Materials Project

Abstract

ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.