Materials Data on YbZnCuP2 by Materials Project

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

DOI:https://doi.org/10.17188/1717570· OSTI ID:1717570

YbCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YbP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Yb–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.37 Å) and one longer (2.53 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.40 Å) and one longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Cu1+, and three equivalent Zn2+ atoms. In the second P3- site, P3- is bonded to three equivalent Yb3+, three equivalent Cu1+, and one Zn2+ atom to form distorted edge-sharing PYb3ZnCu3 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: 1717570
• Report Number(s): mp-1215494
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-P-Yb-Zn
YbZnCuP2
crystal structure