Materials Data on NaLaO2 by Materials Project

Abstract

NaLaO2 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 LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.51–2.98 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 LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.50–2.98 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (2.43 Å) and four longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are two shorter (2.44 Å) and four longer (2.47 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°.