Materials Data on Sr10CaY4(CoO3)10 by Materials Project

Abstract

Sr10CaY4(CoO3)10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two 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 2.60–2.83 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 2.43–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.46 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are two inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.94–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 9–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Co+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Co+2.60+ atoms.