Materials Data on NdO3 by Materials Project

Abstract

NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid.