Materials Data on Na2BiO3 by Materials Project

Abstract

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. 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 BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Bi sites. In the first Bi site, 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 12–15°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the second Bi site, 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 3–4°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.