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Title: Materials Data on Mg3Si2H4O9 by Materials Project

Abstract

Mg3Si2O5(OH)4 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two Mg3Si2O5(OH)4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distortedmore » rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mg2+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-24097
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; Mg3Si2H4O9; H-Mg-O-Si
OSTI Identifier:
1199909
DOI:
https://doi.org/10.17188/1199909

Citation Formats

The Materials Project. Materials Data on Mg3Si2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199909.
The Materials Project. Materials Data on Mg3Si2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1199909
The Materials Project. 2020. "Materials Data on Mg3Si2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1199909. https://www.osti.gov/servlets/purl/1199909. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199909,
title = {Materials Data on Mg3Si2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si2O5(OH)4 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two Mg3Si2O5(OH)4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mg2+ and one H1+ atom.},
doi = {10.17188/1199909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}