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Title: Materials Data on Li2CuPCO7 by Materials Project

Abstract

Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–Omore » bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-25456
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; Li2CuPCO7; C-Cu-Li-O-P
OSTI Identifier:
1200624
DOI:
https://doi.org/10.17188/1200624

Citation Formats

The Materials Project. Materials Data on Li2CuPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200624.
The Materials Project. Materials Data on Li2CuPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1200624
The Materials Project. 2020. "Materials Data on Li2CuPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1200624. https://www.osti.gov/servlets/purl/1200624. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200624,
title = {Materials Data on Li2CuPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.},
doi = {10.17188/1200624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}