Materials Data on Zr(PS3)2 by Materials Project

Abstract

Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.