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Title: Materials Data on Li3CoPO5 by Materials Project

Abstract

Li3CoPO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are amore » spread of Co–O bond distances ranging from 1.90–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Co2+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form corner-sharing OLi2CoP tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-761671
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; Li3CoPO5; Co-Li-O-P
OSTI Identifier:
1292193
DOI:
10.17188/1292193

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3CoPO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1292193.
Persson, Kristin, & Project, Materials. Materials Data on Li3CoPO5 by Materials Project. United States. doi:10.17188/1292193.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li3CoPO5 by Materials Project". United States. doi:10.17188/1292193. https://www.osti.gov/servlets/purl/1292193. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1292193,
title = {Materials Data on Li3CoPO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3CoPO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Co2+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form corner-sharing OLi2CoP tetrahedra.},
doi = {10.17188/1292193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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