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Materials Data on Al3Ir by Materials Project

IrAl3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir is bonded in a 5-coordinate geometry to eleven Al atoms. There are a spread of Ir–Al bond distances ranging from 2.48–2.82 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a trigonal planar geometry to three equivalent Ir and six equivalent Al atoms. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Ir and seven Al atoms. There are one shorter (2.66 Å) and three longer (2.77 Å) Al–Al bond lengths.

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Materials Data on Gd2(Al3Ir)3 by Materials Project

Gd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Gd–Ir bond distances ranging from 3.43–3.48 Å. There are a spread of Gd–Al bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd and three Ir atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Gd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms.

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Materials Data on Y2(Al3Ir)3 by Materials Project

Y2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Y–Ir bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on Tm2(Al3Ir)3 by Materials Project

Tm2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Tm–Ir bond distances ranging from 3.41–3.45 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗

Materials Data on Pr2(Al3Ir)3 by Materials Project

Pr2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Pr–Al bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and one Al atom.

36 MATERIALS SCIENCE↗

Materials Data on Al3Ir by Materials Project

IrAl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve equivalent Al atoms to form face-sharing IrAl12 cuboctahedra. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded to twelve equivalent Al atoms to form a mixture of distorted face and edge-sharing IrAl12 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.81 Å) Ir–Al bond lengths. Al is bonded in a 4-coordinate geometry to four Ir and seven equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.87 Å.

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Materials Data on Tb2(Al3Ir)3 by Materials Project

Tb2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tb–Al bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three Ir, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, three Ir, and five Al atoms. There are one shorter (2.72 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ir, and two equivalent Al atoms.

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