Materials Data on Yb6Al43V4 by Materials Project

Abstract

Yb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one V, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–V bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.54–2.69 Å. In the second V site, V is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.92 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one V, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.12 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.