U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4LiBi3O11 by Materials Project
Abstract
Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. There are three inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.15–2.22 Å. In the third Bi+4.33+ site, Bi+4.33+ ismore »
- Publication Date:
- Other Number(s):
- mp-775429
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Bi-Li-O; Ba4LiBi3O11; crystal structure
- OSTI Identifier:
- 1303127
- DOI:
- https://doi.org/10.17188/1303127
Citation Formats
Materials Data on Ba4LiBi3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1303127.
Materials Data on Ba4LiBi3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1303127
2020.
"Materials Data on Ba4LiBi3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1303127. https://www.osti.gov/servlets/purl/1303127. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1303127,
title = {Materials Data on Ba4LiBi3O11 by Materials Project},
abstractNote = {Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. There are three inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.15–2.22 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.11–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom to form a mixture of distorted edge and corner-sharing OBa4LiBi octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+4.33+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 55–60°.},
doi = {10.17188/1303127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}