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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2CdCl8 by Materials Project

CdAl2Cl8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Cl8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two 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 CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. 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 an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and 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 bent 120 degrees geometry to one Cd2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCdCl4 by Materials Project

CdAlCl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CdAlCl4 sheets oriented in the (0, 0, 1) direction. Cd is bonded in a distorted rectangular see-saw-like geometry to three Cl atoms. There are two shorter (2.76 Å) and one longer (2.79 Å) Cd–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.11 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Cd and 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 water-like geometry to one Cd and one Al atom.

36 MATERIALS SCIENCE↗