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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al(TeCl2)2 by Materials Project

AlCl4(Te)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four tellurium tetramer molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.14 Å) and two longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Te2Cl7 by Materials Project

Al2Cl7(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two tellurium tetramer molecules and four Al2Cl7 clusters. In each Al2Cl7 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded to four Cl atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.12–2.29 Å. In the second Al site, Al is bonded to four Cl atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.12–2.29 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a water-like geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗