Materials Data on CeZnCuP2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750377· OSTI ID:1750377

CeCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form CeP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.93 Å) Ce–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Cu pentagonal bipyramids that share corners with three equivalent PCe3ZnCu3 pentagonal bipyramids and edges with twelve PCe3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnCu3 pentagonal bipyramids.

• 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: 1750377
• Report Number(s): mp-1226509
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cu-P-Zn
CeZnCuP2
crystal structure