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Title: Materials Data on Zn2PHO5 by Materials Project

Abstract

Zn2(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In themore » second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722516
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; Zn2PHO5; H-O-P-Zn
OSTI Identifier:
1287484
DOI:
10.17188/1287484

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2PHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287484.
Persson, Kristin, & Project, Materials. Materials Data on Zn2PHO5 by Materials Project. United States. doi:10.17188/1287484.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2PHO5 by Materials Project". United States. doi:10.17188/1287484. https://www.osti.gov/servlets/purl/1287484. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287484,
title = {Materials Data on Zn2PHO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom.},
doi = {10.17188/1287484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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