Materials Data on Na3Cd(RhO2)8 by Materials Project

Abstract

Na3Cd(RhO2)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are eight inequivalent Rh+3.38+ sites. In the first Rh+3.38+ site, Rh+3.38+ 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 2.02–2.07 Å. In the second Rh+3.38+ site, Rh+3.38+ 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 2.02–2.12 Å. In the third Rh+3.38+ site, Rh+3.38+ 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 2.04–2.11 Å. In the fourth Rh+3.38+ site, Rh+3.38+ 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 2.04–2.07 Å. In the fifth Rh+3.38+ site, Rh+3.38+ 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 2.05–2.10 Å. In the sixth Rh+3.38+ site, Rh+3.38+ 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 2.05–2.12 Å. In the seventh Rh+3.38+ site, Rh+3.38+ 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 2.03–2.07 Å. In the eighth Rh+3.38+ site, Rh+3.38+ 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 2.03–2.07 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the second O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Rh+3.38+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms.