Materials Data on Zr(CuP)2 by Materials Project
Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent P3- atoms to form ZrP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ZrP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Zr–P bond lengths are 2.70 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ZrP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ZrP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.30 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307973
- Report Number(s):
- mp-8219
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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