Materials Data on PrMg2Cu9 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189462· OSTI ID:1189462

Mg2PrCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.87–2.97 Å. Pr is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.92 Å) and twelve longer (3.27 Å) Pr–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are six shorter (2.53 Å) and three longer (2.92 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Pr, and seven Cu atoms to form a mixture of face, edge, and corner-sharing CuPr2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuPr2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuPr2Mg3Cu7 cuboctahedra.

• 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: 1189462
• Report Number(s): mp-13220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Mg-Pr
PrMg2Cu9
crystal structure