Materials Data on Yb2AlB6 by Materials Project

Abstract

Yb2AlB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to fourteen B atoms. There are a spread of Yb–B bond distances ranging from 2.65–2.77 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Yb–B bond distances ranging from 2.63–2.66 Å. Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Yb, two equivalent Al, and three B atoms. There are a spread of B–B bond distances ranging from 1.80–1.84 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Al, and three B atoms. There are a spread of B–B bond distances ranging from 1.70–1.84 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Al, and three B atoms. There is one shorter (1.71 Å) and one longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Al, and three B atoms. The B–B bond length is 1.82 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to six Yb and two B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Al, and three B atoms.