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Title: Materials Data on LiCu4(PO4)3 by Materials Project

Abstract

LiCu4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.48 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.49 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms tomore » form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.55 Å) and three 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 four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-761193
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; LiCu4(PO4)3; Cu-Li-O-P
OSTI Identifier:
1291775
DOI:
10.17188/1291775

Citation Formats

The Materials Project. Materials Data on LiCu4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291775.
The Materials Project. Materials Data on LiCu4(PO4)3 by Materials Project. United States. doi:10.17188/1291775.
The Materials Project. 2020. "Materials Data on LiCu4(PO4)3 by Materials Project". United States. doi:10.17188/1291775. https://www.osti.gov/servlets/purl/1291775. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1291775,
title = {Materials Data on LiCu4(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.48 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.49 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.16 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 four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.55 Å) and three 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 four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.},
doi = {10.17188/1291775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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