U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Bi2(PO4)3 by Materials Project
Abstract
Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.41 Å. In the second 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 1.92–2.53 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.46 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 and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-759290
- 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; Li3Bi2(PO4)3; Bi-Li-O-P
- OSTI Identifier:
- 1291381
- DOI:
- https://doi.org/10.17188/1291381
Citation Formats
The Materials Project. Materials Data on Li3Bi2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291381.
The Materials Project. Materials Data on Li3Bi2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1291381
The Materials Project. 2020.
"Materials Data on Li3Bi2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1291381. https://www.osti.gov/servlets/purl/1291381. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291381,
title = {Materials Data on Li3Bi2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.41 Å. In the second 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 1.92–2.53 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.46 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 and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1291381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}