Materials Data on LaNdZr2O7 by Materials Project
NdLaZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.62 Å) Nd–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.63 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with six OLa2Nd2 tetrahedra and an edgeedge with one ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Zr4+ atoms.