Materials Data on Na8Co5O14 by Materials Project

Abstract

Na8Co5O14 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 octahedra, edges with three CoO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Na–O bond distances ranging from 2.27–2.58 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 2.30–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the fourth 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 2.27–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with three CoO6 octahedra, edges with three CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–26°. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two CoO6 octahedra, edges with four CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with two CoO6 octahedra, edges with three CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. There are five inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Co–O bond distances ranging from 1.79–2.07 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 octahedra, edges with three CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Co–O bond distances ranging from 1.76–2.08 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.46 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Co–O bond distances ranging from 1.78–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form distorted ONa4Co trigonal bipyramids that share corners with four OCo6 octahedra, a cornercorner with one ONa3Co2 square pyramid, a cornercorner with one ONa3Co2 trigonal bipyramid, edges with two ONa5Co octahedra, and edges with two ONa4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–27°. In the second O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form distorted ONa4Co2 octahedra that share corners with three ONa5Co octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with two OCo6 octahedra, edges with two equivalent ONa3Co2 square pyramids, and edges with three ONa4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and two Co4+ atoms to form distorted ONa3Co2 trigonal bipyramids that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa3Co2 square pyramid, corners with two ONa4Co trigonal bipyramids, edges with four OCo6 octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded to six Co4+ atoms to form distorted OCo6 octahedra that share corners with three ONa5Co octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with three OCo6 octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to five Na1+ and one Co4+ atom to form distorted ONa5Co octahedra that share corners with four OCo6 octahedra, corners with two ONa4Co trigonal bipyramids, edges with three ONa5Co octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–17°. In the tenth O2- site, O2- is bonded to three Na1+ and two Co4+ atoms to form distorted ONa3Co2 square pyramids that share a cornercorner with one ONa4Co2 octahedra, a cornercorner with one ONa3Co2 square pyramid, corners with two ONa4Co trigonal bipyramids, edges with six OCo6 octahedra, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. In the eleventh O2- site, O2- is bonded to five Na1+ and one Co4+ atom to form distorted ONa5Co octahedra that share corners with two OCo6 octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with four ONa5Co octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Co4+ atoms. In the fourteenth O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form distorted ONa4Co2 octahedra that share corners with three OCo6 octahedra, a cornercorner with one ONa3Co2 square pyramid, edges with four OCo6 octahedra, and an edgeedge with one ONa3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 5–15°.