Materials Data on NdO3 by Materials Project

Abstract

NdO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Nd and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O site, O is bonded in a trigonal planar geometry to two Nd and one O atom. In the fifth O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom.