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Title: Materials Data on MgN(ClO2)3 by Materials Project

Abstract

MgN(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgN(O2Cl)3 sheets oriented in the (1, 0, 0) direction. Mg is bonded to four O and two equivalent Cl atoms to form corner-sharing MgCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.45 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.42 Å. N is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both N–Cl bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Mg atoms. In the second Cl site, Cl is bondedmore » in a bent 120 degrees geometry to one N and one O atom.« less

Publication Date:
Other Number(s):
mp-1180425
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; MgN(ClO2)3; Cl-Mg-N-O
OSTI Identifier:
1679579
DOI:
https://doi.org/10.17188/1679579

Citation Formats

The Materials Project. Materials Data on MgN(ClO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679579.
The Materials Project. Materials Data on MgN(ClO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1679579
The Materials Project. 2020. "Materials Data on MgN(ClO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1679579. https://www.osti.gov/servlets/purl/1679579. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679579,
title = {Materials Data on MgN(ClO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgN(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgN(O2Cl)3 sheets oriented in the (1, 0, 0) direction. Mg is bonded to four O and two equivalent Cl atoms to form corner-sharing MgCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.45 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.42 Å. N is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both N–Cl bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Mg atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom.},
doi = {10.17188/1679579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}