Materials Data on Sr6Co4Bi2O15 by Materials Project
Sr6Co4Bi2O15 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.60–2.99 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 2.57–2.96 Å. In the third 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 2.59–3.00 Å. In the fourth 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 2.61–2.98 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 2.58–2.90 Å. In the sixth 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 2.62–2.81 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.87–1.99 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.92–2.53 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.79–2.08 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.93–2.54 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a square co-planar geometry to four Sr2+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. 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 in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co3+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three equivalent Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co3+ atoms.