Materials Data on Sr12Co10O27 by Materials Project
Sr12Co10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. In the second 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 2.49–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.87 Å. In the seventh 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 2.45–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the twelfth 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 2.46–3.13 Å. There are ten inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.37 Å. In the fifth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.93 Å. In the sixth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.01 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.08 Å. In the tenth Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.27 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Co3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms.