Materials Data on PrYMg6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677841· OSTI ID:1677841

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg 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: 1677841
• Report Number(s): mp-1219735
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Pr-Y
PrYMg6
crystal structure