Materials Data on NdO3 by Materials Project

Abstract

NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.91 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4O2 octahedra, corners with ten equivalent ONd4O3 pentagonal bipyramids, corners with six equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with three equivalent ONd4O3 pentagonal bipyramids, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. In the second O site, O is bonded in a square co-planar geometry to four equivalent Nd atoms. In the third O site, O is bonded to four equivalent Nd and three O atoms to form distorted ONd4O3 pentagonal bipyramids that share corners with two equivalent ONd4O2 octahedra, corners with five equivalent ONd4O3 pentagonal bipyramids, corners with ten equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with five equivalent ONd4O3 pentagonal bipyramids, edges with three equivalent ONd4 tetrahedra, and faces with two equivalent ONd4O2 octahedra. The corner-sharing octahedral tilt angles are 85°. There is one shorter (1.85 Å) and two longer (1.89 Å) O–O bond length. In the fourth O site, O is bonded to four equivalent Nd and two equivalent O atoms to form ONd4O2 octahedra that share corners with four equivalent ONd4O3 pentagonal bipyramids, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4O2 octahedra, edges with two equivalent ONd4O3 pentagonal bipyramids, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4O3 pentagonal bipyramids.