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Title: Materials Data on Mg3B2H9SO13F by Materials Project

Abstract

Mg3B2H7SO13FH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mg3B2H7SO13F framework. In the Mg3B2H7SO13F framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. The Mg–F bond length is 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form distorted corner-sharing MgO4F square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. The Mg–F bond length is 1.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site,more » H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one H1+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707774
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; Mg3B2H9SO13F; B-F-H-Mg-O-S
OSTI Identifier:
1286467
DOI:
10.17188/1286467

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg3B2H9SO13F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286467.
Persson, Kristin, & Project, Materials. Materials Data on Mg3B2H9SO13F by Materials Project. United States. doi:10.17188/1286467.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg3B2H9SO13F by Materials Project". United States. doi:10.17188/1286467. https://www.osti.gov/servlets/purl/1286467. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286467,
title = {Materials Data on Mg3B2H9SO13F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg3B2H7SO13FH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mg3B2H7SO13F framework. In the Mg3B2H7SO13F framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. The Mg–F bond length is 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form distorted corner-sharing MgO4F square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. The Mg–F bond length is 1.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one H1+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.},
doi = {10.17188/1286467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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