Materials Data on ErAlB14 by Materials Project

Abstract

ErAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Er–B bond distances ranging from 2.54–2.85 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 2.11–2.43 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Er3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Er3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.21 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 (1.76 Å) and two longer (1.85 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 Er3+ 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 Er3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.