Materials Data on Sr5(CoO3)4 by Materials Project

Abstract

Sr5Co4O12 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.13 Å. There are twelve inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.93 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.89 Å) and three longer (1.97 Å) Co–O bond length. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Co–O bond length. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 1.98 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Co–O bond length. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.90 Å) and three longer (1.95 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form a mixture of distorted face and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form a mixture of distorted face and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.