Materials Data on Pr5Mg by Materials Project

Abstract

MgPr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent MgPr12 cuboctahedra, and faces with eight equivalent PrPr9Mg3 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.69 Å) Mg–Pr bond lengths. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the third Pr site, Pr is bonded to three equivalent Mg and nine Pr atoms to form distorted PrPr9Mg3 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent PrPr9Mg3 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with four equivalent PrPr9Mg3 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å.