Materials Data on Li2Cu(HO)4 by Materials Project
Li2Cu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Li–H bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one Cu2+, and one H1+ 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:
- 1298679
- Report Number(s):
- mp-769242
- Country of Publication:
- United States
- Language:
- English
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