Materials Data on Tb4(Al8Pd3)3 by Materials Project

Abstract

Tb4(Pd3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.56 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Tb–Pd bond distances ranging from 3.32–3.54 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.26 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.75 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.76 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are two shorter (2.59 Å) and six longer (2.61 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.77 Å. In the fifth Pd site, Pd is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.63 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.81 Å. In the second Al site, Al is bonded to four Pd atoms to form distorted AlPd4 tetrahedra that share corners with six AlTbPd4 tetrahedra and edges with three AlPd4 tetrahedra. In the third Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pd atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tb, three Pd, and one Al atom. The Al–Al bond length is 2.84 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tb, three Pd, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.83 Å. In the ninth Al site, Al is bonded to one Tb and four Pd atoms to form a mixture of distorted edge and corner-sharing AlTbPd4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pd atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tb, two Pd, and one Al atom.