DOI: 10.17188/1283407
title: Materials Data on Mg54Ag17 by Materials Project

description: Mg54Ag17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and four Ag atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Ag bond distances ranging from 2.72–3.07 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two Ag atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.33 Å. There are one shorter (2.92 Å) and one longer (2.95 Å) Mg–Ag bond lengths. In the third Mg site, Mg is bonded in a distorted linear geometry to four Mg and two Ag atoms. There are two shorter (3.23 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are one shorter (2.64 Å) and one longer (2.92 Å) Mg–Ag bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Ag atoms. Both Mg–Mg bond lengths are 3.14 Å. There are three shorter (2.81 Å) and one longer (2.83 Å) Mg–Ag bond lengths. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Mg and four Ag atoms. All Mg–Mg bond lengths are 3.28 Å. There are two shorter (2.96 Å) and two longer (3.05 Å) Mg–Ag bond lengths. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ag atoms. Both Mg–Mg bond lengths are 3.26 Å. There are one shorter (2.69 Å) and one longer (2.97 Å) Mg–Ag bond lengths. In the seventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ag atoms. Both Mg–Ag bond lengths are 2.86 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Ag atoms. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Ag bond distances ranging from 2.71–2.87 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Ag atoms. Both Mg–Mg bond lengths are 3.22 Å. There are one shorter (2.73 Å) and one longer (2.93 Å) Mg–Ag bond lengths. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Mg and four Ag atoms. All Mg–Mg bond lengths are 3.29 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Mg–Ag bond lengths. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to ten Mg and four Ag atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.42 Å. There are a spread of Mg–Ag bond distances ranging from 2.97–3.24 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and four Ag atoms. The Mg–Mg bond length is 3.23 Å. There are a spread of Mg–Ag bond distances ranging from 2.97–3.27 Å. There are six inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eleven Mg and one Ag atom. The Ag–Ag bond length is 2.98 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to eleven Mg and one Ag atom. The Ag–Ag bond length is 2.90 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ag atoms. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ag atoms. In the sixth Ag site, Ag is bonded in a cuboctahedral geometry to twelve Mg atoms.