Materials Data on Li2UBr6 by Materials Project
Li2UBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Li–Br bond distances ranging from 2.52–2.76 Å. In the second Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–Br bond distances ranging from 2.52–2.81 Å. In the third Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 trigonal pyramids that share corners with two UBr6 octahedra, an edgeedge with one UBr6 octahedra, and an edgeedge with one LiBr4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–Br bond distances ranging from 2.52–2.77 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with eight LiBr4 tetrahedra. There are a spread of U–Br bond distances ranging from 2.78–2.91 Å. In the second U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with six equivalent LiBr4 tetrahedra and corners with two equivalent LiBr4 trigonal pyramids. There are four shorter (2.78 Å) and two longer (2.90 Å) U–Br bond lengths. In the third U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr4 tetrahedra, corners with two equivalent LiBr4 trigonal pyramids, and edges with two equivalent LiBr4 trigonal pyramids. There are a spread of U–Br bond distances ranging from 2.74–2.89 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one U4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U4+ atom. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ 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:
- 1283061
- Report Number(s):
- mp-676450
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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