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Title: 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 » 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.« less

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 = {2020},
month = {4}
}