DOI: 10.17188/1653090
title: Materials Data on Na11(CoO2)13 by Materials Project

description: Na11(CoO2)13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.43 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.38 Å) and three longer (2.39 Å) Na–O bond lengths. There are six inequivalent Co+3.15+ sites. In the first Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the second Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.06 Å. In the third Co+3.15+ site, Co+3.15+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.91 Å. In the fourth Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the fifth Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.96–2.08 Å. In the sixth Co+3.15+ site, Co+3.15+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the second O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with five ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the third O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fourth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with four ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with three ONa2Co3 trigonal bipyramids, edges with two ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and edges with five ONa2Co3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–40°. In the fifth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form ONa2Co3 square pyramids that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two equivalent ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and an edgeedge with one ONa2Co3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–42°. In the sixth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form ONa2Co3 square pyramids that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two equivalent ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and an edgeedge with one ONa2Co3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–43°. In the seventh O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with five ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the eighth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the ninth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with four ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with three ONa2Co3 trigonal bipyramids, edges with two ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and edges with five ONa2Co3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. In the tenth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–45°.