Materials Data on KNiPS4 by Materials Project

Abstract

KNiPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) K–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.22 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids.