Materials Data on Nd18Mn49Ni20 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653116· OSTI ID:1653116

Nd18Mn49Ni20 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are a spread of Nd–Mn bond distances ranging from 3.03–3.14 Å. All Nd–Ni bond lengths are 3.16 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are a spread of Nd–Mn bond distances ranging from 3.03–3.14 Å. All Nd–Ni bond lengths are 3.16 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight Mn and four Ni atoms. There are four shorter (3.04 Å) and four longer (3.14 Å) Nd–Mn bond lengths. All Nd–Ni bond lengths are 3.16 Å. There are thirteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to three Nd, six Mn, and four Ni atoms. There are three shorter (2.71 Å) and three longer (2.99 Å) Mn–Mn bond lengths. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, seven Mn, and three Ni atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–3.01 Å. All Mn–Ni bond lengths are 2.72 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three Nd, six Mn, and four Ni atoms. There are three shorter (2.71 Å) and one longer (2.99 Å) Mn–Mn bond lengths. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, seven Mn, and three equivalent Ni atoms. There are one shorter (2.60 Å) and three longer (2.69 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.72 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd, six Mn, and four Ni atoms. All Mn–Mn bond lengths are 2.71 Å. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd, six Mn, and four Ni atoms. All Mn–Mn bond lengths are 2.71 Å. There are one shorter (2.59 Å) and three longer (2.73 Å) Mn–Ni bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three Nd, six Mn, and three Ni atoms. There are two shorter (2.55 Å) and one longer (2.56 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.55 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to three Nd, six Mn, and three Ni atoms. All Mn–Mn bond lengths are 2.56 Å. There are one shorter (2.54 Å) and two longer (2.55 Å) Mn–Ni bond lengths. In the ninth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three Ni atoms. All Mn–Mn bond lengths are 2.55 Å. All Mn–Ni bond lengths are 2.55 Å. In the tenth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the eleventh Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the twelfth Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. All Mn–Ni bond lengths are 2.55 Å. In the thirteenth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the second Ni site, Ni is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the third Ni site, Ni is bonded to four Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the fourth Ni site, Ni is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing NiNd4Mn8 cuboctahedra. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to eight Mn 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: 1653116
• Report Number(s): mp-1222177
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-Nd-Ni
Nd18Mn49Ni20
crystal structure