U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiBi(PO3)4 by Materials Project
Abstract
LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-25959
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiBi(PO3)4; Bi-Li-O-P
- OSTI Identifier:
- 1201085
- DOI:
- https://doi.org/10.17188/1201085
Citation Formats
The Materials Project. Materials Data on LiBi(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201085.
The Materials Project. Materials Data on LiBi(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1201085
The Materials Project. 2020.
"Materials Data on LiBi(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1201085. https://www.osti.gov/servlets/purl/1201085. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201085,
title = {Materials Data on LiBi(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1201085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}