Materials Data on NaAlB14 by Materials Project

Abstract

NaAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.53–2.83 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.09–2.46 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Na, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to one Na, two equivalent Al, and four B atoms. The B–B bond length is 2.15 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.76 Å.