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Title: Materials Data on Hg2As5H6O2F31 by Materials Project

Abstract

Hg2As5H6O2F31 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2As5H6O2F31 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.14–2.77 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.79 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.87 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bondmore » length is 1.00 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1201277
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; Hg2As5H6O2F31; As-F-H-Hg-O
OSTI Identifier:
1680926
DOI:
https://doi.org/10.17188/1680926

Citation Formats

The Materials Project. Materials Data on Hg2As5H6O2F31 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680926.
The Materials Project. Materials Data on Hg2As5H6O2F31 by Materials Project. United States. doi:https://doi.org/10.17188/1680926
The Materials Project. 2020. "Materials Data on Hg2As5H6O2F31 by Materials Project". United States. doi:https://doi.org/10.17188/1680926. https://www.osti.gov/servlets/purl/1680926. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680926,
title = {Materials Data on Hg2As5H6O2F31 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2As5H6O2F31 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2As5H6O2F31 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.14–2.77 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.79 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.87 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom.},
doi = {10.17188/1680926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}