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Title: Materials Data on ZrP2(HO3)2 by Materials Project

Abstract

Zr(HPO3)2. crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643013
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; ZrP2(HO3)2; H-O-P-Zr
OSTI Identifier:
1280238
DOI:
10.17188/1280238

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrP2(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280238.
Persson, Kristin, & Project, Materials. Materials Data on ZrP2(HO3)2 by Materials Project. United States. doi:10.17188/1280238.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrP2(HO3)2 by Materials Project". United States. doi:10.17188/1280238. https://www.osti.gov/servlets/purl/1280238. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280238,
title = {Materials Data on ZrP2(HO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr(HPO3)2. crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.},
doi = {10.17188/1280238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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