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Title: Materials Data on MgH6(CO3)2 by Materials Project

Abstract

MgH6(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MgH6(CO3)2 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2-more » site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-556127
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; MgH6(CO3)2; C-H-Mg-O
OSTI Identifier:
1269185
DOI:
10.17188/1269185

Citation Formats

The Materials Project. Materials Data on MgH6(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269185.
The Materials Project. Materials Data on MgH6(CO3)2 by Materials Project. United States. doi:10.17188/1269185.
The Materials Project. 2020. "Materials Data on MgH6(CO3)2 by Materials Project". United States. doi:10.17188/1269185. https://www.osti.gov/servlets/purl/1269185. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269185,
title = {Materials Data on MgH6(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH6(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MgH6(CO3)2 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.},
doi = {10.17188/1269185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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