Materials Data on Li3Ti2Cu3O10 by Materials Project
Li3Ti2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3Ti2Cu3O10 sheet oriented in the (1, -1, 2) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.30 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.40 Å. Ti4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.38–1.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.08 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.46–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Ti4+ 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:
- 1308355
- Report Number(s):
- mp-849652
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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