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Title: Materials Data on Li3CuPO5 by Materials Project

Abstract

Li3CuPO5 is beta beryllia-derived 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 CuO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 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 CuO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with eight LiO4 tetrahedra. There aremore » a spread of Cu–O bond distances ranging from 1.84–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 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 Cu2+ atoms to form corner-sharing OLi2Cu2 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 in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra.« less

Publication Date:
Other Number(s):
mp-758891
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; Li3CuPO5; Cu-Li-O-P
OSTI Identifier:
1291179
DOI:
10.17188/1291179

Citation Formats

The Materials Project. Materials Data on Li3CuPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291179.
The Materials Project. Materials Data on Li3CuPO5 by Materials Project. United States. doi:10.17188/1291179.
The Materials Project. 2020. "Materials Data on Li3CuPO5 by Materials Project". United States. doi:10.17188/1291179. https://www.osti.gov/servlets/purl/1291179. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291179,
title = {Materials Data on Li3CuPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuPO5 is beta beryllia-derived 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 CuO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 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 CuO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 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 Cu2+ atoms to form corner-sharing OLi2Cu2 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 in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra.},
doi = {10.17188/1291179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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