Materials Data on Ba2CoNiS4 by Materials Project
Ba2CoNiS4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.47 Å. Co2+ is bonded to five S2- atoms to form distorted CoS5 trigonal bipyramids that share corners with four equivalent CoS5 trigonal bipyramids and edges with four equivalent NiS5 trigonal bipyramids. There are one shorter (2.26 Å) and four longer (2.33 Å) Co–S bond lengths. Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with four equivalent NiS5 trigonal bipyramids and edges with four equivalent CoS5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.34 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded to five Ba2+ and one Ni2+ atom to form SBa5Ni octahedra that share corners with four equivalent SBa5Ni octahedra and edges with eight SBa5Co octahedra. The corner-sharing octahedral tilt angles are 14°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+, two equivalent Co2+, and two equivalent Ni2+ atoms.