Materials Data on NdZrO3 by Materials Project
NdZrO3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent ZrO5 square pyramids, edges with five equivalent NdO7 hexagonal pyramids, and edges with four equivalent ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.67 Å. Zr3+ is bonded to five O2- atoms to form ZrO5 square pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with five equivalent ZrO5 square pyramids, and edges with four equivalent NdO7 hexagonal pyramids. There are two shorter (2.13 Å) and three longer (2.14 Å) Zr–O bond lengths. 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 in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Zr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent ONd4 tetrahedra and edges with five ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.