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Title: Materials Data on Hg3PO4 by Materials Project

Abstract

Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3PO4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.37–2.47 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.79 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In themore » fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554914
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; Hg3PO4; Hg-O-P
OSTI Identifier:
1268250
DOI:
10.17188/1268250

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hg3PO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268250.
Persson, Kristin, & Project, Materials. Materials Data on Hg3PO4 by Materials Project. United States. doi:10.17188/1268250.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Hg3PO4 by Materials Project". United States. doi:10.17188/1268250. https://www.osti.gov/servlets/purl/1268250. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268250,
title = {Materials Data on Hg3PO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3PO4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.37–2.47 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.79 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.},
doi = {10.17188/1268250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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