skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KCoPH2O5 by Materials Project

Abstract

KCoPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In themore » third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643954
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; KCoPH2O5; Co-H-K-O-P
OSTI Identifier:
1280387
DOI:
10.17188/1280387

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCoPH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280387.
Persson, Kristin, & Project, Materials. Materials Data on KCoPH2O5 by Materials Project. United States. doi:10.17188/1280387.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCoPH2O5 by Materials Project". United States. doi:10.17188/1280387. https://www.osti.gov/servlets/purl/1280387. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280387,
title = {Materials Data on KCoPH2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCoPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two equivalent H1+ atoms.},
doi = {10.17188/1280387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: