Materials Data on NaHoO2 by Materials Project

Abstract

NaHoO2 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 HoO6 octahedra, edges with five NaO6 octahedra, and edges with seven HoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Na–O bond distances ranging from 2.42–2.76 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 HoO6 octahedra, edges with five NaO6 octahedra, and edges with seven HoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.40–2.74 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four NaO6 octahedra, edges with five HoO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ho–O bond distances ranging from 2.28–2.32 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four NaO6 octahedra, edges with five HoO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ho–O bond distances ranging from 2.29–2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ho3+ atoms to form a mixture of edge and corner-sharing ONa3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to three Na1+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.