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Title: Materials Data on MgH12(NO)6 by Materials Project

Abstract

MgH12(NO)6 crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two MgH12(NO)6 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one N+0.33- and one H1+ atom. The N–N bond length is 1.18 Å. The N–H bond length is 1.75 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded inmore » a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190947
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; MgH12(NO)6; H-Mg-N-O
OSTI Identifier:
1695816
DOI:
https://doi.org/10.17188/1695816

Citation Formats

The Materials Project. Materials Data on MgH12(NO)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695816.
The Materials Project. Materials Data on MgH12(NO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1695816
The Materials Project. 2019. "Materials Data on MgH12(NO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1695816. https://www.osti.gov/servlets/purl/1695816. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1695816,
title = {Materials Data on MgH12(NO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH12(NO)6 crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two MgH12(NO)6 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one N+0.33- and one H1+ atom. The N–N bond length is 1.18 Å. The N–H bond length is 1.75 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.},
doi = {10.17188/1695816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}