Materials Data on Li3BiO3 by Materials Project
Li3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (2.03 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ 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:
- 1305649
- Report Number(s):
- mp-778604
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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