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Title: Materials Data on Hg2P2O7 by Materials Project

Abstract

Hg2P2O7 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 to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.24–2.62 Å. In the second 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 2.17–2.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28455
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hg2P2O7; Hg-O-P
OSTI Identifier:
1202558
DOI:
https://doi.org/10.17188/1202558

Citation Formats

The Materials Project. Materials Data on Hg2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202558.
The Materials Project. Materials Data on Hg2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1202558
The Materials Project. 2020. "Materials Data on Hg2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1202558. https://www.osti.gov/servlets/purl/1202558. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202558,
title = {Materials Data on Hg2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2P2O7 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 to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.24–2.62 Å. In the second 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 2.17–2.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.},
doi = {10.17188/1202558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}