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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(AlCl4)2 by Materials Project

Sr(AlCl4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of two Sr(AlCl4)2 frameworks. Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share edges with four AlCl4 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.08–3.13 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 edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AlCl4)2 by Materials Project

Sr(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Sr(AlCl4)2 frameworks. Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share edges with four equivalent AlCl4 tetrahedra. There are four shorter (3.08 Å) and four longer (3.13 Å) Sr–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AlCl4)2 by Materials Project

Sr(AlCl4)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sr(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are six shorter (3.09 Å) and two longer (3.13 Å) Sr–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗