Materials Data on LiSiBiO4 by Materials Project
LiSiBiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with four BiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with four BiO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Li–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four BiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four BiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one 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:
- 1290781
- Report Number(s):
- mp-757383
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiSiBiO4 by Materials Project
Materials Data on LiSiBiO4 by Materials Project