DOI: 10.17188/1291623
title: Materials Data on Na5BiO5 by Materials Project

description: Na5BiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO5 square pyramids, edges with four NaO5 square pyramids, and edges with six NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form ONa4Bi2 octahedra that share corners with six ONa4Bi2 octahedra and edges with ten ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the fourth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fifth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°.