Materials Data on Nd23Mg4Pt7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753722· OSTI ID:1753722

Nd23Pt7Mg4 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 Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. There are one shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Nd bond distances ranging from 3.45–3.72 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. There are a spread of Mg–Nd bond distances ranging from 3.47–3.69 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Pt atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Pt bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.97 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Pt atoms. There are one shorter (2.94 Å) and two longer (2.95 Å) Nd–Pt bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pt atoms. All Nd–Pt bond lengths are 2.94 Å. In the fifth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the sixth Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 3.70 Å. In the eighth Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.06 Å) Nd–Pt bond lengths. In the ninth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Pt atoms. There are one shorter (3.58 Å) and one longer (3.70 Å) Nd–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms.

• 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: 1753722
• Report Number(s): mp-1200594
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Nd-Pt
Nd23Mg4Pt7
crystal structure