Materials Data on BaGd(CoO3)2 by Materials Project

Abstract

GdBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight GdO12 cuboctahedra, faces with two equivalent GdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four GdO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.52–2.75 Å. In the second Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four GdO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.52–2.75 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a linear geometry to four Gd3+ and two equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Gd3+, and two equivalent Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Gd3+, and two equivalent Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Gd3+ and two equivalent Co+3.50+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.