Materials Data on YZnCuAs2 by Materials Project
YCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six As3- atoms to form YAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent YAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.99 Å) Y–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent YAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent YAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.49 Å) and one longer (2.62 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent YAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent YAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are one shorter (2.50 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Y3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsY3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsY3ZnCu3 pentagonal bipyramids and edges with twelve AsY3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Y3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsY3ZnCu3 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:
- 1732846
- Report Number(s):
- mp-1215694
- Country of Publication:
- United States
- Language:
- English
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