Materials Data on Pr3MgNi14 by Materials Project

Abstract

Pr3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Pr and twelve Ni atoms. There are three shorter (3.14 Å) and one longer (3.32 Å) Mg–Pr bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.84–3.06 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.27 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.20 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.90 Å) and six longer (2.95 Å) Pr–Ni bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg, four Pr, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded to two equivalent Mg, three Pr, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiPr3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the seventh Ni site, Ni is bonded to three equivalent Mg, three equivalent Pr, and six Ni atoms to form NiPr3Mg3Ni6 cuboctahedra that share corners with twelve NiPr4MgNi7 cuboctahedra, edges with six equivalent NiPr3Mg3Ni6 cuboctahedra, and faces with eighteen NiPr4MgNi7 cuboctahedra. In the eighth Ni site, Ni is bonded to four Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths.