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Title: Materials Data on KCuPH2O5 by Materials Project

Abstract

KCuPH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.97 Å. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the thirdmore » O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Cu2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-706287
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; KCuPH2O5; Cu-H-K-O-P
OSTI Identifier:
1286155
DOI:
https://doi.org/10.17188/1286155

Citation Formats

The Materials Project. Materials Data on KCuPH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286155.
The Materials Project. Materials Data on KCuPH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1286155
The Materials Project. 2020. "Materials Data on KCuPH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1286155. https://www.osti.gov/servlets/purl/1286155. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1286155,
title = {Materials Data on KCuPH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuPH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.97 Å. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Cu2+, and one P5+ atom.},
doi = {10.17188/1286155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}