Materials Data on BaLuCo4O7 by Materials Project

Abstract

BaLuCo4O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms.