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Materials Data on Sr(ReO3)3 by Materials Project

Sr(ReO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. There are four inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Re–O bond distances ranging from 1.92–2.00 Å. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.89–2.01 Å. In the third Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.91–2.04 Å. In the fourth Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Re+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Pb5O19 by Materials Project

Re6Pb5O19 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Re–O bond distances ranging from 1.94–2.04 Å. In the third Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the fourth Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (1.99 Å) and four longer (2.01 Å) Re–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Pb–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Pb6O19 by Materials Project

Re6Pb6O19 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are four inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.02 Å) and three longer (2.03 Å) Re–O bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Re–O bond distances ranging from 2.01–2.03 Å. In the fourth Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.76 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThURe4 by Materials Project

UThRe4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to three equivalent U, one Th, and twelve Re atoms. All U–U bond lengths are 3.33 Å. The U–Th bond length is 3.30 Å. There are a spread of U–Re bond distances ranging from 3.12–3.20 Å. Th is bonded in a 12-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) Th–Th bond lengths. There are a spread of Th–Re bond distances ranging from 3.19–3.24 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Re–Re bond lengths. In the third Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.66–2.80 Å. In the fourth Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Al5Re)2 by Materials Project

TbRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.11–3.31 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Re and sixteen Al atoms. All Tb–Re bond lengths are 3.44 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. Re is bonded in a 10-coordinate geometry to one Tb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.98 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.99 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.63 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.77–2.98 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and nine Al atoms. The Al–Tb bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Tb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al5Re)2 by Materials Project

Yb(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.44 Å) and two longer (3.51 Å) Yb–Re bond lengths. There are a spread of Yb–Al bond distances ranging from 3.05–3.54 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Re and fourteen Al atoms. All Yb–Re bond lengths are 3.53 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.30 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to two Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and four Al atoms. There are two shorter (2.75 Å) and two longer (3.10 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.92 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.01 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Yb, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.00 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.95 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaRe3O16 by Materials Project

LaRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LaRe3O16 sheet oriented in the (1, 0, 0) direction. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–3.00 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one La atom. In the thirteenth O site, O is bonded in a single-bond geometry to one La atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbRe3O16 by Materials Project

YbRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four YbRe3O16 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.50 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Yb atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Yb atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Yb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Yb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmRe3O16 by Materials Project

(Sm(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Sm(ReO5)3 framework. In the Sm(ReO5)3 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Sm atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ReO5)3 by Materials Project

Sm(ReO5)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.54 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Sm atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Sm atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Sm atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(ReO5)3 by Materials Project

Gd(ReO5)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Gd atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one Re atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Gd and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Gd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbRe3O16 by Materials Project

YbRe3O14O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one YbRe3O14 sheet oriented in the (0, 1, 1) direction. In the YbRe3O14 sheet, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.70 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.80 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.97 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a linear geometry to one Yb and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a linear geometry to one Yb and one Re atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Re and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Yb and one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Cl9O5 by Materials Project

Re3O5Cl9 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of two Re3O5Cl9 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–Cl bond distances ranging from 2.27–2.55 Å. In the second Re+6.33+ site, Re+6.33+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are a spread of Re–Cl bond distances ranging from 2.27–2.50 Å. In the third Re+6.33+ site, Re+6.33+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are a spread of Re–Cl bond distances ranging from 2.28–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 3.10 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 3.02 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.96 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRe3O16 by Materials Project

(Dy(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Dy(ReO5)3 framework. In the Dy(ReO5)3 framework, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Dy atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Dy atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Dy atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a linear geometry to one Dy and one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrRe3O16 by Materials Project

PrRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrRe3O16 sheet oriented in the (1, 0, 0) direction. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.96 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Pr and one Re atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Pr atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Pr and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Br5 by Materials Project

ReBr2Re2SeBr4Re3Se3Br4(Re3Se2Br5)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one dibromorhenium molecule, one Re2SeBr4 cluster, one Re3Se2Br5 cluster, and one Re3Se3Br4 cluster. In the Re2SeBr4 cluster, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a trigonal non-coplanar geometry to one Se2- and two Br1- atoms. The Re–Se bond length is 2.25 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.40–2.76 Å. Se2- is bonded in a single-bond geometry to one Re3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the Re3Se2Br5 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Br bond distances ranging from 2.52–2.62 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.72 Å. In the third Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Re–Se bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Re–Br bond lengths. In the fourth Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.49 Å) and one longer (2.52 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.67 Å) Re–Br bond lengths. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.77 Å. In the sixth Re3+ site, Re3+ is bonded in a see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.56 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Re3+ and one Br1- atom. The Se–Br bond length is 2.36 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Se2- atom. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the Re3Se3Br4 cluster, there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Re–Se bond lengths. There are one shorter (2.48 Å) and one longer (2.61 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.35 Å) and one longer (2.46 Å) Re–Se bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Re–Br bond lengths. In the third Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- and one Br1- atom. There are a spread of Re–Se bond distances ranging from 2.44–2.52 Å. The Re–Br bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Al5Re)2 by Materials Project

Tm(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Tm–Re bond lengths. There are a spread of Tm–Al bond distances ranging from 3.05–3.50 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.13 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.96 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Tm, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Re)2 by Materials Project

LuRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Lu–Re bond lengths. There are a spread of Lu–Al bond distances ranging from 3.04–3.50 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Lu–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.06 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Lu, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗