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Title: Materials Data on Hg2P2S7 by Materials Project

Abstract

Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-27171
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; Hg2P2S7; Hg-P-S
OSTI Identifier:
1201383
DOI:
10.17188/1201383

Citation Formats

The Materials Project. Materials Data on Hg2P2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201383.
The Materials Project. Materials Data on Hg2P2S7 by Materials Project. United States. doi:10.17188/1201383.
The Materials Project. 2020. "Materials Data on Hg2P2S7 by Materials Project". United States. doi:10.17188/1201383. https://www.osti.gov/servlets/purl/1201383. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1201383,
title = {Materials Data on Hg2P2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2P2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.53–2.97 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with four equivalent HgS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one P5+ atom.},
doi = {10.17188/1201383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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