Materials Data on NaOsO3 by Materials Project

Abstract

NaOsO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.78 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Os–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.