Materials Data on Na11Bi5O16 by Materials Project

Abstract

Na11Bi5O16 is Caswellsilverite-like structured and crystallizes in the cubic P4_232 space group. The structure is three-dimensional. there are three 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 BiO6 octahedra, corners with four NaO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- 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 0–12°. There are two shorter (2.40 Å) and four longer (2.43 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.61 Å. There are six inequivalent Bi+4.20+ sites. In the first Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the third Bi+4.20+ site, Bi+4.20+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the fifth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the sixth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six equivalent ONa4Bi2 octahedra and edges with twelve ONa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six ONa6 octahedra and edges with twelve equivalent ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.