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Title: Materials Data on AsH9(NO2)2 by Materials Project

Abstract

(NH4)2HAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four AsNH5O4 clusters. In each AsNH5O4 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and onemore » H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203108
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AsH9(NO2)2; As-H-N-O
OSTI Identifier:
1672613
DOI:
https://doi.org/10.17188/1672613

Citation Formats

The Materials Project. Materials Data on AsH9(NO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672613.
The Materials Project. Materials Data on AsH9(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672613
The Materials Project. 2019. "Materials Data on AsH9(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672613. https://www.osti.gov/servlets/purl/1672613. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672613,
title = {Materials Data on AsH9(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2HAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four AsNH5O4 clusters. In each AsNH5O4 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom.},
doi = {10.17188/1672613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}