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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlSb5Se5Cl4 by Materials Project

AlSb5Se5Cl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb5Se5Cl4 ribbon oriented in the (0, 1, 1) direction. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are five inequivalent Sb+2.20+ sites. In the first Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Sb–Se bond lengths. In the second Sb+2.20+ site, Sb+2.20+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Sb–Se bond lengths. In the third Sb+2.20+ site, Sb+2.20+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.27 Å. In the fourth Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the fifth Sb+2.20+ site, Sb+2.20+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ and one Cl1- atom. The Se–Cl bond length is 3.56 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Sb+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb+2.20+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ 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 Al3+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(SeCl2)2 by Materials Project

AlSb2(SeCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb2(SeCl2)2 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Al3+ sites. In the first 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 second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. There are four inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a T-shaped geometry to two equivalent Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.13 Å. In the second Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.12 Å. In the third Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to two Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.69 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.18 Å. In the fourth Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.08 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to three Sb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ 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 Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Sb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb2+ atom.

36 MATERIALS SCIENCE↗