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Title: Materials Data on CuP(HO)5 by Materials Project

Abstract

CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.35 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 square pyramids. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site,more » H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505785
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; CuP(HO)5; Cu-H-O-P
OSTI Identifier:
1262754
DOI:
10.17188/1262754

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuP(HO)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262754.
Persson, Kristin, & Project, Materials. Materials Data on CuP(HO)5 by Materials Project. United States. doi:10.17188/1262754.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuP(HO)5 by Materials Project". United States. doi:10.17188/1262754. https://www.osti.gov/servlets/purl/1262754. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1262754,
title = {Materials Data on CuP(HO)5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.35 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 square pyramids. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.},
doi = {10.17188/1262754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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