Materials Data on Na3Cu2SbO6 by Materials Project

Abstract

Na3Cu2SbO6 crystallizes in the monoclinic C2/m 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 distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are four shorter (2.36 Å) and two longer (2.90 Å) Na–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cu–O bond distances ranging from 2.02–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are four shorter (2.00 Å) and two longer (2.12 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two equivalent Cu2+, and one Sb5+ atom.