Materials Data on Cs2Ni3S4 by Materials Project

Abstract

Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to seven S2- atoms to form distorted edge-sharing CsS7 hexagonal pyramids. There are six shorter (3.55 Å) and one longer (3.77 Å) Cs–S bond lengths. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+ and three equivalent Ni2+ atoms.