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Title: Materials Data on CuPH4O5F by Materials Project

Abstract

CuPH2O4FH2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CuPH2O4F sheet oriented in the (1, 0, 0) direction. In the CuPH2O4F sheet, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent PO3F tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site,more » O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. 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 distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-721471
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; CuPH4O5F; Cu-F-H-O-P
OSTI Identifier:
1287368
DOI:
10.17188/1287368

Citation Formats

The Materials Project. Materials Data on CuPH4O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287368.
The Materials Project. Materials Data on CuPH4O5F by Materials Project. United States. doi:10.17188/1287368.
The Materials Project. 2020. "Materials Data on CuPH4O5F by Materials Project". United States. doi:10.17188/1287368. https://www.osti.gov/servlets/purl/1287368. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287368,
title = {Materials Data on CuPH4O5F by Materials Project},
author = {The Materials Project},
abstractNote = {CuPH2O4FH2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CuPH2O4F sheet oriented in the (1, 0, 0) direction. In the CuPH2O4F sheet, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent PO3F tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. 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 distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1287368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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