Materials Data on AlTeCl7 by Materials Project
AlTeCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two AlTeCl7 ribbons oriented in the (1, 0, 0) direction. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.06 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.11 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.