Materials Data on NdZrO3 by Materials Project

Abstract

NdZrO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.35 Å) and four longer (2.46 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Zr–O bond distances ranging from 2.15–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms.