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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(AlBr4)2 by Materials Project

Ti(AlBr4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (0, 0, 1) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are a spread of Ti–Br bond distances ranging from 2.71–2.73 Å. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–Br bond distances ranging from 2.27–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(AlBr4)2 by Materials Project

Ti(AlBr4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are four shorter (2.70 Å) and two longer (2.73 Å) Ti–Br bond lengths. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(AlBr4)3 by Materials Project

Nd(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Nd(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.97–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Nd3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBr4 by Materials Project

AlBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Fm-3c space group. The structure is zero-dimensional and consists of twenty-four AlBr4 clusters. Al is bonded in a tetrahedral geometry to four equivalent Br atoms. All Al–Br bond lengths are 2.32 Å. Br is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(AlBr4)3 by Materials Project

Pr(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Pr(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pr3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AlBr4)3 by Materials Project

La(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one La(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one La3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AlBr4)3 by Materials Project

Ce(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Ce(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ce–Br bond distances ranging from 2.99–3.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AlBr4)3 by Materials Project

Sm(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Sm(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. All Al–Br bond lengths are 2.34 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Sm3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CdBr8 by Materials Project

CdAl2Br8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Br8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form CdBr6 octahedra that share corners with two AlBr4 tetrahedra and edges with two AlBr4 tetrahedra. There are a spread of Cd–Br bond distances ranging from 2.80–2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–Br bond distances ranging from 2.26–2.38 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Bi5Br12 by Materials Project

(Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlBr4 by Materials Project

NaAlBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent AlBr4 tetrahedra, and edges with two equivalent AlBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.22 Å. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Al–Br bond distances ranging from 2.30–2.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl2Br7 by Materials Project

KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Br7N by Materials Project

(Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuBr4 by Materials Project

CuAlBr4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Br1- atoms to form CuBr4 tetrahedra that share corners with four equivalent AlBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. Al3+ is bonded to four equivalent Br1- atoms to form AlBr4 tetrahedra that share corners with four equivalent CuBr4 tetrahedra. All Al–Br bond lengths are 2.35 Å. Br1- is bonded in a water-like geometry to one Cu1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBr3 by Materials Project

AlBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two al2br6 molecules. Al3+ is bonded to four Br1- atoms to form edge-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.26–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗