Materials Data on Mg7GaAg12 by Materials Project

Abstract

Mg7Ag12Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. All Mg–Ag bond lengths are 2.87 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.31 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eleven Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.86–3.31 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. All Mg–Ag bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted body-centered cubic geometry to eleven Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.86–3.30 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are one shorter (2.86 Å) and seven longer (2.87 Å) Mg–Ag bond lengths. In the seventh Mg site, Mg is bonded in a body-centered cubic geometry to eight Ag atoms. There are seven shorter (2.87 Å) and one longer (2.88 Å) Mg–Ag bond lengths. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Ag site, Ag is bonded to four Mg and four Ag atoms to form a mixture of distorted edge, corner, and face-sharing AgMg4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.87 Å. In the third Ag site, Ag is bonded in a 8-coordinate geometry to seven Mg and one Ag atom. The Ag–Ag bond length is 2.87 Å. In the fourth Ag site, Ag is bonded in a body-centered cubic geometry to five Mg and three equivalent Ga atoms. All Ag–Ga bond lengths are 2.87 Å. In the fifth Ag site, Ag is bonded in a 8-coordinate geometry to four Mg, three equivalent Ag, and one Ga atom. All Ag–Ag bond lengths are 2.87 Å. The Ag–Ga bond length is 2.86 Å. In the sixth Ag site, Ag is bonded in a body-centered cubic geometry to seven Mg and one Ga atom. The Ag–Ga bond length is 2.87 Å. In the seventh Ag site, Ag is bonded in a 8-coordinate geometry to five Mg and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.87 Å. In the eighth Ag site, Ag is bonded in a body-centered cubic geometry to eight Mg atoms. In the ninth Ag site, Ag is bonded in a 8-coordinate geometry to four Mg, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.88 Å. All Ag–Ga bond lengths are 2.87 Å. In the tenth Ag site, Ag is bonded to four Mg and four Ag atoms to form a mixture of distorted edge, corner, and face-sharing AgMg4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.87 Å. In the eleventh Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. In the twelfth Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. In the thirteenth Ag site, Ag is bonded in a 8-coordinate geometry to six Mg and eight Ag atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ag–Mg bond lengths. There are seven shorter (2.87 Å) and one longer (2.88 Å) Ag–Ag bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Ag atoms.