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Title: Materials Data on Cu5(PO6)2 by Materials Project

Abstract

Cu5(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.34 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.91 Å. 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 48–74°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are six inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms.« less

Publication Date:
Other Number(s):
mp-1189208
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; Cu5(PO6)2; Cu-O-P
OSTI Identifier:
1677871
DOI:
https://doi.org/10.17188/1677871

Citation Formats

The Materials Project. Materials Data on Cu5(PO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677871.
The Materials Project. Materials Data on Cu5(PO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677871
The Materials Project. 2019. "Materials Data on Cu5(PO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677871. https://www.osti.gov/servlets/purl/1677871. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677871,
title = {Materials Data on Cu5(PO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.34 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.91 Å. 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 48–74°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms.},
doi = {10.17188/1677871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}