NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. La(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Zr(1) atoms.
NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. The Na(1)-O(2) bond length is 2.40 Å. All Na(1)-O(1) bond lengths are 2.64 Å. La(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The La(1)-O(3) bond length is 2.37 Å. All La(1)-O(1) bond lengths are 2.46 Å. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. The Zr(1)-O(2) bond length is 2.10 Å. The Zr(1)-O(3) bond length is 2.16 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Zr(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Zr(1) atoms.