Materials Data on NaLaZr2O6 by Materials Project

Abstract

NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.64 Å) Na–O bond lengths. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) La–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Zr4+ atoms.