Materials Data on Ti2NbAl by Materials Project
Ti2AlNb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. Nb is bonded in a 12-coordinate geometry to eight Ti and four equivalent Al atoms. There are two shorter (3.00 Å) and two longer (3.04 Å) Nb–Al bond lengths. Al is bonded to eight Ti and four equivalent Nb atoms to form a mixture of distorted face and corner-sharing AlTi8Nb4 cuboctahedra.