U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PH11S(NO4)2 by Materials Project
Abstract
(NH4)2PH3SO8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four ammonium molecules and one PH3SO8 sheet oriented in the (1, 0, 0) direction. In the PH3SO8 sheet, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173354
- 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; PH11S(NO4)2; H-N-O-P-S
- OSTI Identifier:
- 1674204
- DOI:
- https://doi.org/10.17188/1674204
Citation Formats
The Materials Project. Materials Data on PH11S(NO4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1674204.
The Materials Project. Materials Data on PH11S(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1674204
The Materials Project. 2019.
"Materials Data on PH11S(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1674204. https://www.osti.gov/servlets/purl/1674204. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1674204,
title = {Materials Data on PH11S(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2PH3SO8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four ammonium molecules and one PH3SO8 sheet oriented in the (1, 0, 0) direction. In the PH3SO8 sheet, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1674204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}