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Title: Materials Data on Cu2PHO5 by Materials Project

Abstract

Cu2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510654
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; Cu2PHO5; Cu-H-O-P
OSTI Identifier:
1263045
DOI:
10.17188/1263045

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2PHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263045.
Persson, Kristin, & Project, Materials. Materials Data on Cu2PHO5 by Materials Project. United States. doi:10.17188/1263045.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2PHO5 by Materials Project". United States. doi:10.17188/1263045. https://www.osti.gov/servlets/purl/1263045. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1263045,
title = {Materials Data on Cu2PHO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.},
doi = {10.17188/1263045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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