Materials Data on Nd5Mg by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1675892· OSTI ID:1675892

MgNd5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Nd atoms to form MgNd12 cuboctahedra that share corners with six equivalent MgNd12 cuboctahedra, corners with twelve equivalent NdNd9Mg3 cuboctahedra, edges with six equivalent MgNd12 cuboctahedra, edges with twelve NdNd10Mg2 cuboctahedra, and faces with twenty NdNd10Mg2 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.68 Å) Mg–Nd bond lengths. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.57–3.89 Å. In the second Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.63 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Mg and nine Nd atoms to form NdNd9Mg3 cuboctahedra that share corners with six equivalent MgNd12 cuboctahedra, corners with twelve equivalent NdNd9Mg3 cuboctahedra, edges with eighteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are one shorter (3.63 Å) and three longer (3.68 Å) Nd–Nd bond lengths. In the fourth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd9Mg3 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. Both Nd–Mg bond lengths are 3.54 Å. There are a spread of Nd–Nd bond distances ranging from 3.57–3.89 Å. In the fifth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are four shorter (3.58 Å) and two longer (3.89 Å) Nd–Nd bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1675892
• Report Number(s): mp-1186293
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Nd
Nd5Mg
crystal structure