Materials Data on YbAlB14 by Materials Project

Abstract

YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.