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Title: Materials Data on CuP2(H2O3)2 by Materials Project

Abstract

CuP2(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H site, H is bonded inmore » a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-730473
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; CuP2(H2O3)2; Cu-H-O-P
OSTI Identifier:
1287657
DOI:
10.17188/1287657

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuP2(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287657.
Persson, Kristin, & Project, Materials. Materials Data on CuP2(H2O3)2 by Materials Project. United States. doi:10.17188/1287657.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuP2(H2O3)2 by Materials Project". United States. doi:10.17188/1287657. https://www.osti.gov/servlets/purl/1287657. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287657,
title = {Materials Data on CuP2(H2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuP2(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H atom.},
doi = {10.17188/1287657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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