Materials Data on Pm3Zr by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316408· OSTI ID:1316408

Pm3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Zr atoms to form PmPm8Zr4 cuboctahedra that share corners with twelve equivalent PmPm8Zr4 cuboctahedra, edges with eight equivalent ZrPm12 cuboctahedra, edges with sixteen PmPm8Zr4 cuboctahedra, faces with four equivalent ZrPm12 cuboctahedra, and faces with fourteen PmPm8Zr4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Pm–Pm bond lengths. All Pm–Zr bond lengths are 3.52 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Zr atoms to form PmPm8Zr4 cuboctahedra that share corners with four equivalent PmPm8Zr4 cuboctahedra, corners with eight equivalent ZrPm12 cuboctahedra, edges with twenty-four PmPm8Zr4 cuboctahedra, faces with six equivalent ZrPm12 cuboctahedra, and faces with twelve PmPm8Zr4 cuboctahedra. All Pm–Zr bond lengths are 3.53 Å. Zr is bonded to twelve Pm atoms to form ZrPm12 cuboctahedra that share corners with four equivalent ZrPm12 cuboctahedra, corners with eight equivalent PmPm8Zr4 cuboctahedra, edges with eight equivalent ZrPm12 cuboctahedra, edges with sixteen equivalent PmPm8Zr4 cuboctahedra, faces with four equivalent ZrPm12 cuboctahedra, and faces with fourteen PmPm8Zr4 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: 1316408
• Report Number(s): mp-982367
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pm-Zr
Pm3Zr
crystal structure