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Title: Materials Data on Hg2P2H4O9 by Materials Project

Abstract

Hg2P2H4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.63 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in amore » single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Hg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-757608
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; Hg2P2H4O9; H-Hg-O-P
OSTI Identifier:
1290852
DOI:
10.17188/1290852

Citation Formats

The Materials Project. Materials Data on Hg2P2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290852.
The Materials Project. Materials Data on Hg2P2H4O9 by Materials Project. United States. doi:10.17188/1290852.
The Materials Project. 2020. "Materials Data on Hg2P2H4O9 by Materials Project". United States. doi:10.17188/1290852. https://www.osti.gov/servlets/purl/1290852. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1290852,
title = {Materials Data on Hg2P2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2P2H4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.63 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Hg2+ and two H1+ atoms.},
doi = {10.17188/1290852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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