Materials Data on NaLuO2 by Materials Project

Abstract

NaLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.29 Å) and two longer (2.83 Å) Na–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, edges with four equivalent LuO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.23 Å) and four longer (2.29 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.