DOE OSTI2020
AlSb2(TeCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are one shorter (2.15 Å) and three longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two SbTe4Cl square pyramids. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.87–3.28 Å. The Sb–Cl bond length is 3.28 Å. In the third Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the fourth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. Both Sb–Te bond lengths are 2.89 Å. In the fifth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Sb–Te bond lengths. In the sixth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.29 Å. The Sb–Cl bond length is 3.22 Å. In the seventh Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.85–3.23 Å. The Sb–Cl bond length is 3.27 Å. In the eighth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.35 Å. The Sb–Cl bond length is 3.27 Å. There are eight inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.13 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.22 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Sb2+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.29 Å. In the fourth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.70–4.28 Å. In the fifth Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to three Sb2+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (4.20 Å) Te–Cl bond lengths. In the sixth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.22 Å. In the seventh Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.51–4.03 Å. In the eighth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.89–4.30 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and three Te+1.50- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms.