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Title: Materials Data on Hg3(PO4)2 by Materials Project

Abstract

Hg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent HgO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.16–2.61 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.62 Å. In the third 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 2.13–2.99 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 two equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. Theremore » are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. 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 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-12199
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; Hg3(PO4)2; Hg-O-P
OSTI Identifier:
1188648
DOI:
https://doi.org/10.17188/1188648

Citation Formats

The Materials Project. Materials Data on Hg3(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188648.
The Materials Project. Materials Data on Hg3(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1188648
The Materials Project. 2020. "Materials Data on Hg3(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1188648. https://www.osti.gov/servlets/purl/1188648. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1188648,
title = {Materials Data on Hg3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent HgO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.16–2.61 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.62 Å. In the third 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 2.13–2.99 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 two equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. 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 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom.},
doi = {10.17188/1188648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}