Materials Data on MgIr by Materials Project

Abstract

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.