Materials Data on Sr12Zn2Co6O25 by Materials Project

Abstract

Sr12Co6Zn2O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 2.44–2.85 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 2.51–2.83 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 2.66–2.81 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.83–2.07 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent CoO5 trigonal bipyramids. There are one shorter (1.97 Å) and four longer (2.09 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.67+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.67+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co+3.67+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Co+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co+3.67+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°.