U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgH8(ClO6)2 by Materials Project
Abstract
MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Clmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-865188
- 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(ClO6)2; Cl-H-Mg-O
- OSTI Identifier:
- 1310486
- DOI:
- https://doi.org/10.17188/1310486
Citation Formats
The Materials Project. Materials Data on MgH8(ClO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1310486.
The Materials Project. Materials Data on MgH8(ClO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1310486
The Materials Project. 2020.
"Materials Data on MgH8(ClO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1310486. https://www.osti.gov/servlets/purl/1310486. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1310486,
title = {Materials Data on MgH8(ClO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.},
doi = {10.17188/1310486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}