Materials Data on Li3SiBiO5 by Materials Project
Li3SiBiO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Bi3+ atoms to form distorted OLi2Bi2 tetrahedra that share corners with two equivalent OLi2Bi2 tetrahedra and corners with three OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share corners with two equivalent OLi2Bi2 tetrahedra and corners with four equivalent OLi3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si trigonal pyramids that share a cornercorner with one OLi2Bi2 tetrahedra and corners with six OLi3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, 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:
- 1291031
- Report Number(s):
- mp-758245
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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