skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MgH2(SeO4)2 by Materials Project

Abstract

MgH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, andmore » one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-24546
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; MgH2(SeO4)2; H-Mg-O-Se
OSTI Identifier:
1200138
DOI:
https://doi.org/10.17188/1200138

Citation Formats

The Materials Project. Materials Data on MgH2(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200138.
The Materials Project. Materials Data on MgH2(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200138
The Materials Project. 2020. "Materials Data on MgH2(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200138. https://www.osti.gov/servlets/purl/1200138. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1200138,
title = {Materials Data on MgH2(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one Se6+ atom.},
doi = {10.17188/1200138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}