Materials Data on CeZn4Ni by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1689070· OSTI ID:1689070

CeNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All Ce–Ni bond lengths are 3.00 Å. There are three shorter (3.00 Å) and twelve longer (3.37 Å) Ce–Zn bond lengths. Ni is bonded to three equivalent Ce and nine Zn atoms to form distorted NiCe3Zn9 cuboctahedra that share corners with twenty-one ZnCe3Zn6Ni3 cuboctahedra, edges with six equivalent NiCe3Zn9 cuboctahedra, faces with two equivalent NiCe3Zn9 cuboctahedra, and faces with twenty-one ZnCe3Zn6Ni3 cuboctahedra. There are six shorter (2.60 Å) and three longer (3.00 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Ce, three equivalent Ni, and six equivalent Zn atoms to form ZnCe3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiCe3Zn9 cuboctahedra, corners with twelve equivalent ZnCe4Zn6Ni2 cuboctahedra, edges with six equivalent ZnCe3Zn6Ni3 cuboctahedra, faces with three equivalent NiCe3Zn9 cuboctahedra, and faces with twenty ZnCe3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded to four equivalent Ce, two equivalent Ni, and six Zn atoms to form distorted ZnCe4Zn6Ni2 cuboctahedra that share corners with four equivalent NiCe3Zn9 cuboctahedra, corners with twenty ZnCe3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnCe4Zn6Ni2 cuboctahedra, faces with six equivalent NiCe3Zn9 cuboctahedra, and faces with sixteen ZnCe3Zn6Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.66 Å) Zn–Zn bond lengths.

• 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: 1689070
• Report Number(s): mp-1226482
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ni-Zn
CeZn4Ni
crystal structure