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Title: Materials Data on MgCdH4(N2O5)2 by Materials Project

Abstract

MgCdH4(N2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.17 Å) Mg–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.59 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-likemore » geometry to one Cd2+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722714
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; MgCdH4(N2O5)2; Cd-H-Mg-N-O
OSTI Identifier:
1287505
DOI:
10.17188/1287505

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgCdH4(N2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287505.
Persson, Kristin, & Project, Materials. Materials Data on MgCdH4(N2O5)2 by Materials Project. United States. doi:10.17188/1287505.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgCdH4(N2O5)2 by Materials Project". United States. doi:10.17188/1287505. https://www.osti.gov/servlets/purl/1287505. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287505,
title = {Materials Data on MgCdH4(N2O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgCdH4(N2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.17 Å) Mg–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.59 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1287505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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