Materials Data on ZrSnS3 by Materials Project

Abstract

ZrSnS3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZrSnS3 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Sn2+ atoms.