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Title: Materials Data on MgH6(NCl)2 by Materials Project

Abstract

Mg(NH3)2Cl2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.18 Å. There are two shorter (2.57 Å) and two longer (2.59 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1221999
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; MgH6(NCl)2; Cl-H-Mg-N
OSTI Identifier:
1710010
DOI:
https://doi.org/10.17188/1710010

Citation Formats

The Materials Project. Materials Data on MgH6(NCl)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710010.
The Materials Project. Materials Data on MgH6(NCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710010
The Materials Project. 2019. "Materials Data on MgH6(NCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710010. https://www.osti.gov/servlets/purl/1710010. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710010,
title = {Materials Data on MgH6(NCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(NH3)2Cl2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Mg(NH3)2Cl2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MgN2Cl4 octahedra. Both Mg–N bond lengths are 2.18 Å. There are two shorter (2.57 Å) and two longer (2.59 Å) Mg–Cl bond lengths. N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.},
doi = {10.17188/1710010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}