Materials Data on Ba4CaGd3(Co4O11)2 by Materials Project

Abstract

Ba4CaGd3(Co4O11)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. Ca2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.74 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.50–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.44–2.64 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.48–2.61 Å. There are two inequivalent Co+3.12+ sites. In the first Co+3.12+ site, Co+3.12+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the second Co+3.12+ site, Co+3.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Co+3.12+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Gd3+, and two equivalent Co+3.12+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Ca2+, one Gd3+, and two Co+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Gd3+, and two Co+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Co+3.12+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, one Gd3+, and two equivalent Co+3.12+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three Gd3+, and two equivalent Co+3.12+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.