Materials Data on LiH3C2O5 by Materials Project
LiC2H3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ 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:
- 1723201
- Report Number(s):
- mp-1102469
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on ZrH8Pb(C3O8)2 by Materials Project
Materials Data on ZrHgH10C6O17 by Materials Project