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Title: Materials Data on Li3Bi(PO4)2 by Materials Project

Abstract

Li3Bi(PO4)2 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 four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–77°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with four equivalent PO4 tetrahedra, and corners with six equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.28–2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore » corners with three equivalent BiO6 octahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-760650
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Bi(PO4)2; Bi-Li-O-P
OSTI Identifier:
1291678
DOI:
10.17188/1291678

Citation Formats

The Materials Project. Materials Data on Li3Bi(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291678.
The Materials Project. Materials Data on Li3Bi(PO4)2 by Materials Project. United States. doi:10.17188/1291678.
The Materials Project. 2020. "Materials Data on Li3Bi(PO4)2 by Materials Project". United States. doi:10.17188/1291678. https://www.osti.gov/servlets/purl/1291678. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291678,
title = {Materials Data on Li3Bi(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Bi(PO4)2 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 four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 56–77°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with four equivalent PO4 tetrahedra, and corners with six equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.28–2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1291678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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