Materials Data on Cd2Ni6Te3PbO18 by Materials Project

Abstract

Ni6Cd2PbTe3O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.39 Å) Cd–O bond lengths. Pb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.68 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Te–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+, one Cd2+, and one Te4+ atom to form OCdNi2Te trigonal pyramids that share corners with two equivalent OCd2Ni2Te trigonal bipyramids, corners with three equivalent OCdNi2Te trigonal pyramids, edges with two equivalent OCd2Ni2Te trigonal bipyramids, and an edgeedge with one OCdNi2Te trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ni3+, two equivalent Cd2+, and one Te4+ atom to form distorted OCd2Ni2Te trigonal bipyramids that share corners with four equivalent OCdNi2Te trigonal pyramids, edges with two equivalent OCd2Ni2Te trigonal bipyramids, and edges with four equivalent OCdNi2Te trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+, one Pb2+, and one Te4+ atom.