Materials Data on BaYbCo4O7 by Materials Project

Abstract

YbBaCo4O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.39 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 2.75–3.35 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.35 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.38 Å. There are eight 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.91–2.02 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Co–O bond distances ranging from 1.92–2.02 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.90–2.02 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 YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the fifth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the sixth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.91–2.03 Å. In the seventh Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the eighth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two Co+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two Co+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Co+2.25+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two Co+2.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the thirteenth O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms.