Materials Data on K3Pm by Materials Project

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

DOI:https://doi.org/10.17188/1675810· OSTI ID:1675810

K3Pm is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve equivalent KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.23–4.44 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. In the second K site, K is bonded to eight K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.43 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. Pm is bonded to twelve K atoms to form PmK12 cuboctahedra that share corners with six equivalent PmK12 cuboctahedra, corners with twelve KK8Pm4 cuboctahedra, edges with eighteen KK8Pm4 cuboctahedra, faces with eight equivalent PmK12 cuboctahedra, and faces with twelve KK8Pm4 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: 1675810
• Report Number(s): mp-1185146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Pm
K3Pm
crystal structure