Materials Data on K2NiC4(SO)4 by Materials Project

Abstract

K2NiC4(SO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.54 Å. There are a spread of K–O bond distances ranging from 2.75–2.85 Å. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.71 Å. The C–O bond length is 1.25 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.72 Å. The C–O bond length is 1.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ni2+, and one C3+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and one C3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom.