Materials Data on NdTi2CdO6F by Materials Project

Abstract

NdTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent NdO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. Both Nd–F bond lengths are 2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent NdO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–O bond lengths. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent NdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.53 Å) and four longer (2.62 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.19 Å. There are three 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 one Nd3+, two Ti4+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing FNd2Cd2 tetrahedra.