Materials Data on ZnNi2S5 by Materials Project

Abstract

Ni2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. In the second Ni4+ site, Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.23 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.41–3.08 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ni4+, two equivalent Zn2+, and one S2- atom.