Materials Data on Pr23Mg4Ni7 by Materials Project

Abstract

Mg4Pr23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.44–3.71 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.66 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg, four Pr, and two Ni atoms. There are two shorter (3.78 Å) and two longer (3.80 Å) Pr–Pr bond lengths. There are one shorter (2.85 Å) and one longer (2.93 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. Both Pr–Pr bond lengths are 3.78 Å. There are two shorter (2.97 Å) and one longer (3.03 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Ni atoms. All Pr–Pr bond lengths are 4.07 Å. All Pr–Ni bond lengths are 2.94 Å. In the fourth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Pr, and two equivalent Ni atoms. Both Pr–Pr bond lengths are 3.79 Å. Both Pr–Ni bond lengths are 2.89 Å. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg, eleven Pr, and two equivalent Ni atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–3.76 Å. Both Pr–Ni bond lengths are 3.63 Å. In the sixth Pr site, Pr is bonded in a distorted water-like geometry to one Mg, one Pr, and four Ni atoms. There are two shorter (2.84 Å) and two longer (3.64 Å) Pr–Ni bond lengths. In the seventh Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg, ten Pr, and two Ni atoms. There are two shorter (3.60 Å) and two longer (3.72 Å) Pr–Pr bond lengths. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ni bond lengths. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Pr, and three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg, two equivalent Pr, and three Ni atoms. All Pr–Ni bond lengths are 2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms.