Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.46 Å) and four longer (2.55 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Na–O bond distances ranging from 2.45–2.64 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.