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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgIr2 by Materials Project

MgIr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ir atoms. There are six shorter (3.02 Å) and six longer (3.07 Å) Mg–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Mg and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å. In the second Ir site, Ir is bonded to six equivalent Mg and six Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ir by Materials Project

Mg3Ir is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.64 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Ir atoms. There are one shorter (2.72 Å) and three longer (3.00 Å) Mg–Ir bond lengths. Ir is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ir by Materials Project

Mg3Ir crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.66 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Ir atoms. There are one shorter (2.74 Å) and two longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ir3 by Materials Project

Mg2Ir3 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.14 Å. There are a spread of Mg–Ir bond distances ranging from 2.85–3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.95–3.08 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and twelve Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.92–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.78–2.82 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–3.04 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.58–2.71 Å. In the second Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.63 Å. In the third Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with ten IrMg7Ir5 cuboctahedra, edges with two equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to six Mg and six Ir atoms to form IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with six equivalent IrMg6Ir6 cuboctahedra, and faces with nineteen IrMg7Ir5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.71 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with four equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. Both Ir–Ir bond lengths are 2.68 Å. In the sixth Ir site, Ir is bonded to six Mg and six Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg6Ir6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.79 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗