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Title: Materials Data on Mg7Si4(HO8)2 by Materials Project

Abstract

Mg7Si4(HO8)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 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 six SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mg–O bond distances rangingmore » from 2.02–2.17 Å. 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 eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth 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 fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to five Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722896
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; Mg7Si4(HO8)2; H-Mg-O-Si
OSTI Identifier:
1287524
DOI:
10.17188/1287524

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg7Si4(HO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287524.
Persson, Kristin, & Project, Materials. Materials Data on Mg7Si4(HO8)2 by Materials Project. United States. doi:10.17188/1287524.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg7Si4(HO8)2 by Materials Project". United States. doi:10.17188/1287524. https://www.osti.gov/servlets/purl/1287524. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287524,
title = {Materials Data on Mg7Si4(HO8)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg7Si4(HO8)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 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 six SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. 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 eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth 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 fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to five Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1287524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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