Materials Data on SrZrS3 by Materials Project

SrZrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.08–3.35 Å. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Zr4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms.