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Title: Materials Data on Mg2CClO6 by Materials Project

Abstract

Mg2CO6Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. 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 1.61 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. Inmore » the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. Cl is bonded in a single-bond geometry to one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199407
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; Mg2CClO6; C-Cl-Mg-O
OSTI Identifier:
1751159
DOI:
https://doi.org/10.17188/1751159

Citation Formats

The Materials Project. Materials Data on Mg2CClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751159.
The Materials Project. Materials Data on Mg2CClO6 by Materials Project. United States. doi:https://doi.org/10.17188/1751159
The Materials Project. 2020. "Materials Data on Mg2CClO6 by Materials Project". United States. doi:https://doi.org/10.17188/1751159. https://www.osti.gov/servlets/purl/1751159. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751159,
title = {Materials Data on Mg2CClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2CO6Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. 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 1.61 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. Cl is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1751159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}