Materials Data on ZrCoAs by Materials Project
ZrCoAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent As3- atoms to form ZrAs4 tetrahedra that share corners with twelve equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, and faces with four equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–As bond lengths are 2.68 Å. Co1+ is bonded to six equivalent As3- atoms to form distorted CoAs6 octahedra that share corners with six equivalent CoAs6 octahedra, corners with twelve equivalent ZrAs4 tetrahedra, edges with twelve equivalent CoAs6 octahedra, and faces with four equivalent ZrAs4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Co–As bond lengths are 3.10 Å. As3- is bonded to four equivalent Zr2+ and six equivalent Co1+ atoms to form a mixture of distorted face and corner-sharing AsZr4Co6 tetrahedra.
- 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:
- 1313416
- Report Number(s):
- mp-961689
- Country of Publication:
- United States
- Language:
- English
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