Materials Data on Co17Se20 by Materials Project

Abstract

Co17Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Co+2.35+ sites. In the first Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.37–2.50 Å. In the second Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–Se bond distances ranging from 2.41–2.50 Å. In the third Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the fourth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.58 Å. In the sixth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.41–2.45 Å. In the seventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.34–2.57 Å. In the eighth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.63 Å. In the ninth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the tenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the eleventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the twelfth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Co–Se bond distances ranging from 2.29–2.60 Å. In the thirteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.54 Å. In the fourteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.42 Å) and two longer (2.44 Å) Co–Se bond lengths. In the sixteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the seventeenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. In the eighteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.35+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the seventeenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.35+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twentieth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms.