Materials Data on Al3Te3I by Materials Project

Abstract

Al3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded to three Te and one I atom to form corner-sharing AlTe3I tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Al–Te bond lengths. The Al–I bond length is 2.53 Å. In the second Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.56 Å. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Te bond lengths. In the third Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. All Al–Te bond lengths are 2.70 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. I is bonded in a single-bond geometry to one Al atom.