DOI: 10.17188/1715784
title: Materials Data on Na6Cd(SnS3)4 by Materials Project

description: Na6Cd(SnS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four SnS6 octahedra, an edgeedge with one CdS6 octahedra, edges with four SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Na–S bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four SnS6 octahedra, an edgeedge with one CdS6 octahedra, edges with four SnS6 octahedra, and edges with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Na–S bond distances ranging from 2.76–2.98 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six NaS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sn–S bond distances ranging from 2.57–2.67 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six NaS6 octahedra, edges with two equivalent CdS6 octahedra, edges with three SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+, one Cd2+, and two equivalent Sn4+ atoms to form SNa3CdSn2 octahedra that share corners with three SNa3CdSn2 octahedra, corners with three SNa3Sn2 square pyramids, edges with seven SNa3CdSn2 octahedra, and edges with five SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form SNa3Sn2 square pyramids that share corners with three SNa3CdSn2 octahedra, corners with six equivalent SNa3Sn2 square pyramids, edges with five SNa3CdSn2 octahedra, and edges with three SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the third S2- site, S2- is bonded to three Na1+ and two Sn4+ atoms to form SNa3Sn2 square pyramids that share corners with three SNa3CdSn2 octahedra, corners with six SNa3Sn2 square pyramids, edges with six SNa3CdSn2 octahedra, and edges with two SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth S2- site, S2- is bonded to three Na1+, one Cd2+, and two Sn4+ atoms to form SNa3CdSn2 octahedra that share corners with three SNa3CdSn2 octahedra, corners with three SNa3Sn2 square pyramids, edges with six SNa3CdSn2 octahedra, and edges with six SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°.