Materials Data on TbAl8Ni3 by Materials Project
TbNi3Al8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 2.93 Å. There are a spread of Tb–Al bond distances ranging from 2.95–3.46 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ni and seven Al atoms. Both Ni–Ni bond lengths are 2.99 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.53 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and eleven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.80–3.08 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, two Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Tb, one Ni, and eight Al atoms. There are four shorter (2.87 Å) and four longer (2.89 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, four Ni, and three Al atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Tb, five Ni, and six Al atoms. There are one shorter (2.64 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Ni, and seven Al atoms. The Al–Al bond length is 3.07 Å.