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Title: Materials Data on MgZn(Cl2O3)2 by Materials Project

Abstract

MgZn(O3Cl2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgZn(O3Cl2)2 sheet oriented in the (1, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.32 Å. Zn is bonded in a distorted see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (1.85 Å) and one longer (2.21 Å) Zn–O bond lengths. There are one shorter (2.28 Å) and one longer (2.35 Å) Zn–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a water-like geometry to one Mg and one Cl atom.more » The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Zn, and one Cl atom. The O–Cl bond length is 1.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zn atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1180341
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; MgZn(Cl2O3)2; Cl-Mg-O-Zn
OSTI Identifier:
1719710
DOI:
10.17188/1719710

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgZn(Cl2O3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719710.
Persson, Kristin, & Project, Materials. Materials Data on MgZn(Cl2O3)2 by Materials Project. United States. doi:10.17188/1719710.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on MgZn(Cl2O3)2 by Materials Project". United States. doi:10.17188/1719710. https://www.osti.gov/servlets/purl/1719710. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1719710,
title = {Materials Data on MgZn(Cl2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgZn(O3Cl2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgZn(O3Cl2)2 sheet oriented in the (1, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.32 Å. Zn is bonded in a distorted see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (1.85 Å) and one longer (2.21 Å) Zn–O bond lengths. There are one shorter (2.28 Å) and one longer (2.35 Å) Zn–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a water-like geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Zn, and one Cl atom. The O–Cl bond length is 1.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zn atoms.},
doi = {10.17188/1719710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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