Materials Data on Ba4Sr2Nd2Co4O15 by Materials Project

Abstract

Ba4Sr2Nd2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.60 Å. In the second 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 2.48–2.74 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.64 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.86–2.25 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–64°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–64°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a distorted octahedral geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Co3+ atoms.