Materials Data on Pr5Mg41 by Materials Project

Abstract

Pr5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Pr atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.55 Å. There are a spread of Mg–Pr bond distances ranging from 3.50–3.98 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of face and corner-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. Both Mg–Pr bond lengths are 3.73 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. There are one shorter (3.66 Å) and one longer (3.70 Å) Mg–Pr bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.30 Å. The Mg–Pr bond length is 3.64 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.49 Å) and one longer (3.73 Å) Mg–Pr bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted face and corner-sharing MgPr2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.40 Å) and one longer (3.48 Å) Mg–Pr bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Pr atoms. The Mg–Mg bond length is 3.08 Å. There are one shorter (3.74 Å) and one longer (3.78 Å) Mg–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Mg atoms.