U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAl2H18S4N4ClO18 by Materials Project
Abstract
NaAl2H2S4O18Cl(NH4)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two ammonium molecules and one NaAl2H2S4O18Cl framework. In the NaAl2H2S4O18Cl framework, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.85 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.88 Å) and four longer (1.93 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaCl2O4 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O2- sites. In the first O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199124
- 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; NaAl2H18S4N4ClO18; Al-Cl-H-N-Na-O-S
- OSTI Identifier:
- 1753188
- DOI:
- https://doi.org/10.17188/1753188
Citation Formats
The Materials Project. Materials Data on NaAl2H18S4N4ClO18 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1753188.
The Materials Project. Materials Data on NaAl2H18S4N4ClO18 by Materials Project. United States. doi:https://doi.org/10.17188/1753188
The Materials Project. 2019.
"Materials Data on NaAl2H18S4N4ClO18 by Materials Project". United States. doi:https://doi.org/10.17188/1753188. https://www.osti.gov/servlets/purl/1753188. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1753188,
title = {Materials Data on NaAl2H18S4N4ClO18 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAl2H2S4O18Cl(NH4)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two ammonium molecules and one NaAl2H2S4O18Cl framework. In the NaAl2H2S4O18Cl framework, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.85 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.88 Å) and four longer (1.93 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaCl2O4 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. Cl1- is bonded in a linear geometry to two equivalent Na1+ atoms.},
doi = {10.17188/1753188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}