Materials Data on HfSnS3 by Materials Project
SnHfS3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnHfS3 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.53–2.58 Å. Sn2+ is bonded in a 3-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 Hf4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Sn2+ atoms.