Materials Data on Nb12Al3In by Materials Project

Nb12InAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.23 Å. Both Nb–In bond lengths are 2.96 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.23 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.53–3.11 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.50–3.27 Å. Both Nb–In bond lengths are 2.97 Å. Both Nb–Al bond lengths are 2.89 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one In, and three Al atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are one shorter (2.87 Å) and two longer (2.92 Å) Nb–Al bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.