Materials Data on MgH12(ClO5)2 by Materials Project
Abstract
MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. 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 two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four 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 trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707373
- 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; MgH12(ClO5)2; Cl-H-Mg-O
- OSTI Identifier:
- 1286392
- DOI:
- https://doi.org/10.17188/1286392
Citation Formats
The Materials Project. Materials Data on MgH12(ClO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286392.
The Materials Project. Materials Data on MgH12(ClO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286392
The Materials Project. 2020.
"Materials Data on MgH12(ClO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286392. https://www.osti.gov/servlets/purl/1286392. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286392,
title = {Materials Data on MgH12(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. 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 two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four 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 trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent H and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.},
doi = {10.17188/1286392},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}