Materials Data on Li3BiB4O9 by Materials Project
Li3B4BiO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.64 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one BiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one BiO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, 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:
- 1298487
- Report Number(s):
- mp-768715
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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