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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 Mg13Ir3 by Materials Project

Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.

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 Mg29Ir4 by Materials Project

Mg29Ir4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Ir atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ir bond length is 2.82 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Ir atom. The Mg–Mg bond length is 2.97 Å. The Mg–Ir bond length is 2.77 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.83 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to one Ir atom. The Mg–Ir bond length is 2.89 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. The Mg–Mg bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the eleventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of corner and face-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

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 Mg44Ir7 by Materials Project

Ir7Mg44 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. Both Mg–Mg bond lengths are 3.09 Å. There are one shorter (2.66 Å) and one longer (2.91 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Ir atom. There are two shorter (3.05 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ir bond length is 2.82 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.81 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ir bond lengths are 2.86 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are three shorter (3.33 Å) and three longer (3.51 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.47 Å. Both Mg–Ir bond lengths are 3.14 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.86 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.07 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Mg atoms to form a mixture of face and corner-sharing IrMg12 cuboctahedra. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIr by Materials Project

MgIr is beta Uranium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and seven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.32 Å. There are a spread of Mg–Ir bond distances ranging from 2.80–3.36 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–2.98 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and seven Ir atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Ir bond distances ranging from 2.69–3.07 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.59–3.02 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and eleven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are a spread of Mg–Ir bond distances ranging from 2.89–3.24 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and twelve Ir atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Ir bond distances ranging from 2.91–3.17 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to two Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–2.94 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.83–2.98 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–3.17 Å. In the eleventh Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and eleven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.97–3.31 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.62–2.87 Å. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with five IrMg7Ir5 cuboctahedra, edges with five IrMg8Ir4 cuboctahedra, and faces with thirteen IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.67 Å. In the second Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with five IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.47–2.67 Å. In the third Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, an edgeedge with one IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.55–2.67 Å. In the fourth Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with nine IrMg7Ir5 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with nine IrMg8Ir4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.65 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded in a 11-coordinate geometry to eight Mg and three Ir atoms. The Ir–Ir bond length is 2.49 Å. In the sixth Ir site, Ir is bonded in a 1-coordinate geometry to nine Mg and three Ir atoms. The Ir–Ir bond length is 2.47 Å. In the seventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, an edgeedge with one IrMg8Ir4 cuboctahedra, and faces with twelve IrMg8Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.64 Å. In the eighth Ir site, Ir is bonded in a 9-coordinate geometry to eight Mg and one Ir atom. In the ninth Ir site, Ir is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.59 Å. In the tenth Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.67 Å. In the eleventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.48 Å. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to nine Mg and three Ir atoms. In the thirteenth Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted corner and face-sharing IrMg8Ir4 cuboctahedra.

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↗