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Title: Materials Data on Mg3Si4(HO6)2 by Materials Project

Abstract

Mg3Si4O10(OH)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg3Si4O10(OH)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharingmore » octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-696497
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; Mg3Si4(HO6)2; H-Mg-O-Si
OSTI Identifier:
1285007
DOI:
https://doi.org/10.17188/1285007

Citation Formats

The Materials Project. Materials Data on Mg3Si4(HO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285007.
The Materials Project. Materials Data on Mg3Si4(HO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285007
The Materials Project. 2020. "Materials Data on Mg3Si4(HO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285007. https://www.osti.gov/servlets/purl/1285007. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1285007,
title = {Materials Data on Mg3Si4(HO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si4O10(OH)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg3Si4O10(OH)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1285007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}