Materials Data on Np2CuH6F10 by Materials Project
(NpF5)4(CuH5)2H2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen molecules; two CuH5 ribbons oriented in the (0, 0, 1) direction; and two NpF5 sheets oriented in the (1, 0, 0) direction. In each CuH5 ribbon, Cu1+ is bonded in a hexagonal planar geometry to six H+0.33+ atoms. There are a spread of Cu–H bond distances ranging from 1.66–2.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second H+0.33+ site, H+0.33+ is bonded in a 1-coordinate geometry to one Cu1+ and one H+0.33+ atom. The H–H bond length is 0.83 Å. In the third H+0.33+ site, H+0.33+ is bonded in a distorted L-shaped geometry to one Cu1+ and one H+0.33+ atom. In each NpF5 sheet, Np+3.50+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.05–2.60 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Np+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Np+3.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np+3.50+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Np+3.50+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1712043
- Report Number(s):
- mp-1210702
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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