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Title: Materials Data on Hg3AsO5 by Materials Project

Abstract

Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- ismore » bonded to four Hg+1.67+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg+1.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg+1.67+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1203433
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; Hg3AsO5; As-Hg-O
OSTI Identifier:
1728768
DOI:
https://doi.org/10.17188/1728768

Citation Formats

The Materials Project. Materials Data on Hg3AsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728768.
The Materials Project. Materials Data on Hg3AsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1728768
The Materials Project. 2020. "Materials Data on Hg3AsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1728768. https://www.osti.gov/servlets/purl/1728768. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728768,
title = {Materials Data on Hg3AsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- is bonded to four Hg+1.67+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg+1.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg+1.67+ and one As5+ atom.},
doi = {10.17188/1728768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}