Materials Data on PmEr3 by Materials Project

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

DOI:https://doi.org/10.17188/1711222· OSTI ID:1711222

Er3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen equivalent ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.51–3.63 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.51–3.63 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. In the third Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. Pm is bonded to twelve Er atoms to form PmEr12 cuboctahedra that share corners with six equivalent PmEr12 cuboctahedra, corners with twelve ErPm4Er8 cuboctahedra, edges with eighteen ErPm4Er8 cuboctahedra, faces with eight equivalent PmEr12 cuboctahedra, and faces with twelve ErPm4Er8 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: 1711222
• Report Number(s): mp-1186568
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Pm
PmEr3
crystal structure