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Title: Materials Data on LiCuPO4 by Materials Project

Abstract

LiCuPO4 crystallizes in the hexagonal P6_422 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 distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent CuO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (2.00 Å) Cu–O bond length. Theremore » 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 LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-758886
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; LiCuPO4; Cu-Li-O-P
OSTI Identifier:
1291177
DOI:
10.17188/1291177

Citation Formats

The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291177.
The Materials Project. Materials Data on LiCuPO4 by Materials Project. United States. doi:10.17188/1291177.
The Materials Project. 2020. "Materials Data on LiCuPO4 by Materials Project". United States. doi:10.17188/1291177. https://www.osti.gov/servlets/purl/1291177. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291177,
title = {Materials Data on LiCuPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuPO4 crystallizes in the hexagonal P6_422 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 distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent CuO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (2.00 Å) Cu–O bond length. 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 LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1291177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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