Ti2AlNb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Al(1) atoms. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four Ti(1,1); four equivalent Nb(1); and four equivalent Al(1) atoms. Nb(1) is bonded in a 12-coordinate geometry to eight Ti(1,1) and four equivalent Al(1) atoms. Al(1) is bonded to eight Ti(1,1) and four equivalent Nb(1) atoms to form a mixture of distorted corner and face-sharing AlTi8Nb4 cuboctahedra.
Ti2AlNb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Al(1) atoms. There are a spread of Ti(1)-Ti(1) bond distances ranging from 2.86-3.20 Å. There are a spread of Ti(1)-Nb(1) bond distances ranging from 2.76-2.89 Å. There are a spread of Ti(1)-Al(1) bond distances ranging from 2.78-2.86 Å. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four Ti(1,1); four equivalent Nb(1); and four equivalent Al(1) atoms. There is one shorter (2.86 Å) and one longer (3.20 Å) Ti(1)-Ti(1) bond length. There are a spread of Ti(1)-Nb(1) bond distances ranging from 2.76-2.89 Å. There are a spread of Ti(1)-Al(1) bond distances ranging from 2.78-2.86 Å. Nb(1) is bonded in a 12-coordinate geometry to eight Ti(1,1) and four equivalent Al(1) atoms. There are two shorter (3.00 Å) and two longer (3.04 Å) Nb(1)-Al(1) bond lengths. Al(1) is bonded to eight Ti(1,1) and four equivalent Nb(1) atoms to form a mixture of distorted corner and face-sharing AlTi8Nb4 cuboctahedra.