Materials Data on CaNi2S5 by Materials Project

Abstract

CaNi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.11 Å. 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 2.20–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ni4+ atoms to form distorted corner-sharing SCa2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ni4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one S2- atom. The S–S bond length is 2.10 Å.