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Title: Materials Data on KNiPH2O5 by Materials Project

Abstract

KNiPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. 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 Ni2+, 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 Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two equivalent H1+ atoms.« less

Publication Date:
Other Number(s):
mp-644129
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; KNiPH2O5; H-K-Ni-O-P
OSTI Identifier:
1280400
DOI:
10.17188/1280400

Citation Formats

The Materials Project. Materials Data on KNiPH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280400.
The Materials Project. Materials Data on KNiPH2O5 by Materials Project. United States. doi:10.17188/1280400.
The Materials Project. 2020. "Materials Data on KNiPH2O5 by Materials Project". United States. doi:10.17188/1280400. https://www.osti.gov/servlets/purl/1280400. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280400,
title = {Materials Data on KNiPH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. 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 Ni2+, 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 Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two equivalent H1+ atoms.},
doi = {10.17188/1280400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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