Materials Data on NaCd(RhO2)4 by Materials Project

NaCd(RhO2)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are four inequivalent Rh+3.25+ sites. In the first Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the second Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the third Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. In the fourth Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Rh+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Rh+3.25+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, three Rh+3.25+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with two equivalent ONaCdRh3 trigonal bipyramids, and edges with three equivalent ONa2Rh3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Rh+3.25+ atoms to form distorted ONa2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids, edges with four equivalent ONa2Rh3 square pyramids, and edges with three equivalent ONaCdRh3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids and edges with four equivalent OCd2Rh3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.25+ and two equivalent Cd2+ atoms.