Materials Data on NdTiCdSbO7 by Materials Project

Abstract

NdTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing ONd2Cd2 tetrahedra.