Materials Data on Ba4CoNi3S8 by Materials Project

Abstract

Ba4CoNi3S8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 3.16–3.52 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 3.16–3.54 Å. In the third 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 3.14–3.52 Å. Co2+ is bonded to five S2- atoms to form distorted CoS5 trigonal bipyramids that share corners with two equivalent CoS5 trigonal bipyramids, corners with two equivalent NiS5 trigonal bipyramids, and edges with four equivalent NiS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.34 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent CoS5 trigonal bipyramids, corners with two equivalent NiS5 trigonal bipyramids, and edges with four equivalent NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.31–2.40 Å. In the second Ni2+ site, Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with four equivalent NiS5 trigonal bipyramids, edges with two equivalent CoS5 trigonal bipyramids, and edges with two equivalent NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.33–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+, one Co2+, and three Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and four Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+, two equivalent Co2+, and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded to five Ba2+ and one Ni2+ atom to form SBa5Ni octahedra that share corners with four equivalent SBa5Co octahedra and edges with eight SBa5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth 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 sixth S2- site, S2- is bonded to five Ba2+ and one Ni2+ atom to form a mixture of edge and corner-sharing SBa5Ni octahedra. The corner-sharing octahedra tilt angles range from 13–14°.