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Title: Materials Data on Mg5(HO3)2 by Materials Project

Abstract

Mg5(HO3)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg5(HO3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.more » In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-30241
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; Mg5(HO3)2; H-Mg-O
OSTI Identifier:
1204651
DOI:
https://doi.org/10.17188/1204651

Citation Formats

The Materials Project. Materials Data on Mg5(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204651.
The Materials Project. Materials Data on Mg5(HO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1204651
The Materials Project. 2020. "Materials Data on Mg5(HO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1204651. https://www.osti.gov/servlets/purl/1204651. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1204651,
title = {Materials Data on Mg5(HO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5(HO3)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg5(HO3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom.},
doi = {10.17188/1204651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}