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Title: Materials Data on Hg4PNO8 by Materials Project

Abstract

Hg4PNO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.87 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinatemore » geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1198983
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; Hg4PNO8; Hg-N-O-P
OSTI Identifier:
1677309
DOI:
https://doi.org/10.17188/1677309

Citation Formats

The Materials Project. Materials Data on Hg4PNO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677309.
The Materials Project. Materials Data on Hg4PNO8 by Materials Project. United States. doi:https://doi.org/10.17188/1677309
The Materials Project. 2019. "Materials Data on Hg4PNO8 by Materials Project". United States. doi:https://doi.org/10.17188/1677309. https://www.osti.gov/servlets/purl/1677309. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677309,
title = {Materials Data on Hg4PNO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4PNO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.87 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.},
doi = {10.17188/1677309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}