Materials Data on La3NdZr4O14 by Materials Project

NdLa3Zr4O14 crystallizes in the trigonal R-3m 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 (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. 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 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Zr4+ atoms.