U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P3H30N7O12 by Materials Project
Abstract
(NH4)7P3(HO6)2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of fourteen ammonium molecules and two P3(HO6)2 clusters. In each P3(HO6)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.32 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. There are twelve inequivalent O2- sites. In the firstmore »
- Publication Date:
- Other Number(s):
- mp-759344
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-N-O-P; P3H30N7O12; crystal structure
- OSTI Identifier:
- 1291396
- DOI:
- https://doi.org/10.17188/1291396
Citation Formats
Materials Data on P3H30N7O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291396.
Materials Data on P3H30N7O12 by Materials Project. United States. doi:https://doi.org/10.17188/1291396
2020.
"Materials Data on P3H30N7O12 by Materials Project". United States. doi:https://doi.org/10.17188/1291396. https://www.osti.gov/servlets/purl/1291396. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1291396,
title = {Materials Data on P3H30N7O12 by Materials Project},
abstractNote = {(NH4)7P3(HO6)2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of fourteen ammonium molecules and two P3(HO6)2 clusters. In each P3(HO6)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.32 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ 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 P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.},
doi = {10.17188/1291396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}