Materials Data on CsZn4As3 by Materials Project
CsZn4As3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.82 Å. Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Zn2+ atoms.
- 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:
- 1721910
- Report Number(s):
- mp-1084778
- Country of Publication:
- United States
- Language:
- English
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