Materials Data on CeNdAl2O6 by Materials Project

NdCeAl2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.98 Å. Ce3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.97 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms.