Materials Data on CaH12(W3Cl)2 by Materials Project
Ca(WH2)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of one Ca ribbon oriented in the (0, 0, 1) direction; two Cl2 ribbons oriented in the (0, 0, 1) direction; and one WH2 ribbon oriented in the (0, 0, 1) direction. In the Ca ribbon, Ca2+ is bonded in a distorted linear geometry to two equivalent Ca2+ atoms. Both Ca–Ca bond lengths are 2.57 Å. In each Cl2 ribbon, Cl1- is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.57 Å. In the WH2 ribbon, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a linear geometry to two equivalent H1- atoms. Both W–H bond lengths are 2.07 Å. In the second W2+ site, W2+ is bonded to six H1- atoms to form distorted edge-sharing WH6 octahedra. There is four shorter (1.91 Å) and two longer (1.94 Å) W–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one W2+ and one H1- atom. The H–H bond length is 0.82 Å. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to three W2+ 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:
- 1695450
- Report Number(s):
- mp-1214410
- Country of Publication:
- United States
- Language:
- English
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