Materials Data on Na2UI6 by Materials Project
Na2UI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, corners with six equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (3.25 Å) and three longer (3.28 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, edges with three equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (3.18 Å) and three longer (3.36 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six equivalent NaI6 octahedra and edges with three equivalent NaI6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (3.01 Å) and three longer (3.03 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ 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:
- 1652170
- Report Number(s):
- mp-1221281
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Na2UI6 by Materials Project
Materials Data on Na2UI6 by Materials Project