Materials Data on Cs3Y2(H2N)9 by Materials Project
Cs3Y2(NH2)9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H1+ atoms. Both Cs–N bond lengths are 3.34 Å. There are a spread of Cs–H bond distances ranging from 3.16–3.45 Å. Y3+ is bonded to six N3- atoms to form face-sharing YN6 octahedra. There are three shorter (2.34 Å) and three longer (2.48 Å) Y–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Y3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Cs1+, one Y3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
- 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:
- 1695285
- Report Number(s):
- mp-1196700
- Country of Publication:
- United States
- Language:
- English
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