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Title: Materials Data on MgH8(IO5)2 by Materials Project

Abstract

MgH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. There are four 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 1.00 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. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry tomore » one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-24566
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgH8(IO5)2; H-I-Mg-O
OSTI Identifier:
1200146
DOI:
https://doi.org/10.17188/1200146

Citation Formats

The Materials Project. Materials Data on MgH8(IO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200146.
The Materials Project. Materials Data on MgH8(IO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200146
The Materials Project. 2020. "Materials Data on MgH8(IO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200146. https://www.osti.gov/servlets/purl/1200146. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1200146,
title = {Materials Data on MgH8(IO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. There are four 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 1.00 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. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1200146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}