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Title: Materials Data on LiCu(PO3)3 by Materials Project

Abstract

LiCu(PO3)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.70 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.43 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 CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.51 Å) and two longer (1.60 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalentmore » P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-759767
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; LiCu(PO3)3; Cu-Li-O-P
OSTI Identifier:
1291492
DOI:
https://doi.org/10.17188/1291492

Citation Formats

The Materials Project. Materials Data on LiCu(PO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291492.
The Materials Project. Materials Data on LiCu(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1291492
The Materials Project. 2020. "Materials Data on LiCu(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1291492. https://www.osti.gov/servlets/purl/1291492. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291492,
title = {Materials Data on LiCu(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu(PO3)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted water-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.70 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.43 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 CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.51 Å) and two longer (1.60 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1291492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}