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Title: Materials Data on Mg5(C2O9)2 by Materials Project

Abstract

Mg5(C2O9)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the second O site, Omore » is bonded in a trigonal planar geometry to three Mg atoms. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204170
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; Mg5(C2O9)2; C-Mg-O
OSTI Identifier:
1738863
DOI:
https://doi.org/10.17188/1738863

Citation Formats

The Materials Project. Materials Data on Mg5(C2O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738863.
The Materials Project. Materials Data on Mg5(C2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738863
The Materials Project. 2020. "Materials Data on Mg5(C2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738863. https://www.osti.gov/servlets/purl/1738863. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738863,
title = {Materials Data on Mg5(C2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5(C2O9)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the second O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom.},
doi = {10.17188/1738863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}