Materials Data on Na3BiO4 by Materials Project
Na3BiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm 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 six equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.37 Å) and four longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.07 Å) and four longer (2.26 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six equivalent ONa5Bi octahedra and edges with twelve ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.