Materials Data on YbCo(BO2)5 by Materials Project

Abstract

YbCo(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.95 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Co2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, two equivalent Co2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+, one Co2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ and two B3+ atoms.