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Title: Materials Data on MgH10(SeO5)2 by Materials Project

Abstract

MgH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are five 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are sixmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24578
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; MgH10(SeO5)2; H-Mg-O-Se
OSTI Identifier:
1200150
DOI:
https://doi.org/10.17188/1200150

Citation Formats

The Materials Project. Materials Data on MgH10(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200150.
The Materials Project. Materials Data on MgH10(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200150
The Materials Project. 2020. "Materials Data on MgH10(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200150. https://www.osti.gov/servlets/purl/1200150. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200150,
title = {Materials Data on MgH10(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are five 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. 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 one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one H1+, and one Se4+ atom.},
doi = {10.17188/1200150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}