Materials Data on NdNb4O12 by Materials Project

Abstract

NdNb4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.49–3.10 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to one Nd and two equivalent Nb atoms.