Materials Data on NaLuO2 by Materials Project

Abstract

NaLuO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.38 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.24 Å) and two longer (2.27 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°.