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Title: Materials Data on Mg3C2O7 by Materials Project

Abstract

Mg3O(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalentmore » Mg2+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1222237
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; Mg3C2O7; C-Mg-O
OSTI Identifier:
1677277
DOI:
https://doi.org/10.17188/1677277

Citation Formats

The Materials Project. Materials Data on Mg3C2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677277.
The Materials Project. Materials Data on Mg3C2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1677277
The Materials Project. 2020. "Materials Data on Mg3C2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1677277. https://www.osti.gov/servlets/purl/1677277. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677277,
title = {Materials Data on Mg3C2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3O(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three equivalent MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.},
doi = {10.17188/1677277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}