DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3Cu2P5O16 by Materials Project

Abstract

Li3Cu2P5O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.11 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. 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 frommore » 56–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 48°. There is two shorter (1.51 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-25871
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Cu2P5O16; Cu-Li-O-P
OSTI Identifier:
1201065
DOI:
https://doi.org/10.17188/1201065

Citation Formats

The Materials Project. Materials Data on Li3Cu2P5O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201065.
The Materials Project. Materials Data on Li3Cu2P5O16 by Materials Project. United States. doi:https://doi.org/10.17188/1201065
The Materials Project. 2020. "Materials Data on Li3Cu2P5O16 by Materials Project". United States. doi:https://doi.org/10.17188/1201065. https://www.osti.gov/servlets/purl/1201065. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1201065,
title = {Materials Data on Li3Cu2P5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu2P5O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.11 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. 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 56–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 48°. There is two shorter (1.51 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1201065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}