Sodium potassium hydrogen citrate, NaKHC6H5O7
The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques. The Na+ cation is six-coordinate, with a bond-valence sum of 1.17. The K+ cation is also six-coordinate, wi...
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International Union of Crystallography
2016-02-01
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Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016000232 |
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doaj-6631341efe48443599713d899f84caee2020-11-24T23:47:54ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902016-02-0172217017310.1107/S2056989016000232br2256Sodium potassium hydrogen citrate, NaKHC6H5O7Alagappa Rammohan0James A. Kaduk1Atlantic International University, Honolulu HI , USAIllinois Institute of Technology, 3101 S. Dearborn St., Chicago IL 60616 , USAThe crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques. The Na+ cation is six-coordinate, with a bond-valence sum of 1.17. The K+ cation is also six-coordinate, with a bond-valence sum of 1.08. The distorted [NaO6] octahedra share edges, forming chains along the a axis. The likewise distorted [KO6] octahedra share edges with the [NaO6] octahedra on either side of the chain, and share corners with other [KO6] octahedra, resulting in triple chains along the a axis. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O...O distances are 2.414 and 2.400 Å. The Mulliken overlap populations in these hydrogen bonds are 0.138 and 0.142 e, which correspond to hydrogen-bond energies of 20.3 and 20.6 kcal mol−1.http://scripts.iucr.org/cgi-bin/paper?S2056989016000232powder diffractiondensity functional theorycitratesodiumpotassiumcrystal structure |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Alagappa Rammohan James A. Kaduk |
spellingShingle |
Alagappa Rammohan James A. Kaduk Sodium potassium hydrogen citrate, NaKHC6H5O7 Acta Crystallographica Section E: Crystallographic Communications powder diffraction density functional theory citrate sodium potassium crystal structure |
author_facet |
Alagappa Rammohan James A. Kaduk |
author_sort |
Alagappa Rammohan |
title |
Sodium potassium hydrogen citrate, NaKHC6H5O7 |
title_short |
Sodium potassium hydrogen citrate, NaKHC6H5O7 |
title_full |
Sodium potassium hydrogen citrate, NaKHC6H5O7 |
title_fullStr |
Sodium potassium hydrogen citrate, NaKHC6H5O7 |
title_full_unstemmed |
Sodium potassium hydrogen citrate, NaKHC6H5O7 |
title_sort |
sodium potassium hydrogen citrate, nakhc6h5o7 |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E: Crystallographic Communications |
issn |
2056-9890 |
publishDate |
2016-02-01 |
description |
The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques. The Na+ cation is six-coordinate, with a bond-valence sum of 1.17. The K+ cation is also six-coordinate, with a bond-valence sum of 1.08. The distorted [NaO6] octahedra share edges, forming chains along the a axis. The likewise distorted [KO6] octahedra share edges with the [NaO6] octahedra on either side of the chain, and share corners with other [KO6] octahedra, resulting in triple chains along the a axis. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O...O distances are 2.414 and 2.400 Å. The Mulliken overlap populations in these hydrogen bonds are 0.138 and 0.142 e, which correspond to hydrogen-bond energies of 20.3 and 20.6 kcal mol−1. |
topic |
powder diffraction density functional theory citrate sodium potassium crystal structure |
url |
http://scripts.iucr.org/cgi-bin/paper?S2056989016000232 |
work_keys_str_mv |
AT alagapparammohan sodiumpotassiumhydrogencitratenakhc6h5o7 AT jamesakaduk sodiumpotassiumhydrogencitratenakhc6h5o7 |
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1725488262370295808 |