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

Abstract

MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one MgN(O2Cl)3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg site, Mg is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.06 Å. There are two inequivalent N sites. In the first N site, N is bonded in a water-like geometry to two Cl atoms. There is one shorter (1.65 Å) and one longer (1.74 Å) N–Cl bond length. In the second N site, N is bonded in a distorted single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg andmore » one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth 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 1.62 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. In the twelfth 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 1.58 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one N and one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the sixth Cl site, Cl is bonded in a water-like geometry to one N and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190969
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; MgN(ClO2)3; Cl-Mg-N-O
OSTI Identifier:
1717227
DOI:
https://doi.org/10.17188/1717227

Citation Formats

The Materials Project. Materials Data on MgN(ClO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717227.
The Materials Project. Materials Data on MgN(ClO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1717227
The Materials Project. 2019. "Materials Data on MgN(ClO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1717227. https://www.osti.gov/servlets/purl/1717227. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1717227,
title = {Materials Data on MgN(ClO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one MgN(O2Cl)3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg site, Mg is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.06 Å. There are two inequivalent N sites. In the first N site, N is bonded in a water-like geometry to two Cl atoms. There is one shorter (1.65 Å) and one longer (1.74 Å) N–Cl bond length. In the second N site, N is bonded in a distorted single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth 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 1.62 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. In the twelfth 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 1.58 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one N and one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the sixth Cl site, Cl is bonded in a water-like geometry to one N and one O atom.},
doi = {10.17188/1717227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}