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Title: Materials Data on MgSi(HO2)2 by Materials Project

Abstract

MgSiO2(OH)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.71–1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, onemore » Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Si4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1078877
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; MgSi(HO2)2; H-Mg-O-Si
OSTI Identifier:
1751442
DOI:
https://doi.org/10.17188/1751442

Citation Formats

The Materials Project. Materials Data on MgSi(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751442.
The Materials Project. Materials Data on MgSi(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751442
The Materials Project. 2020. "Materials Data on MgSi(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751442. https://www.osti.gov/servlets/purl/1751442. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751442,
title = {Materials Data on MgSi(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSiO2(OH)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.71–1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Si4+, and one H1+ atom.},
doi = {10.17188/1751442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}