A single-crystal neutron-diffraction study of the crystal structure of tetragonal KH2PO4at high pressure (approximately 14 kbar)

SummaryThe positions of all the atoms including hydrogen have been found by a partial three-dimensional single-crystal neutron-diffraction study in which about one-third of the reflections in the reciprocal sphere to 1·5 Å were measured. The hydroxyl group is perpendicular to the plane of the silicate sheets. The fluorine content of this phlogopite is enough to occupy 25 % of the (OH, F) sites. Site occupancy refinement suggests that there is a small deficiency of hydrogen at the remaining sites and that the two crystallographically different octahedral sites are fully occupied by the same proportions of Mg, Ti, Fe, and Ca.

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Single crystal neutron diffraction study of the phase transition in (NH4)H5(PO4)2

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.218.7.470.20708 ◽

2003 ◽

Vol 218 (7) ◽

Cited By ~ 1

Author(s):

Sergej I. Troyanov ◽

E. V. Kosterina ◽

A. Loose ◽

M. Reehuis ◽

Erhard Kemnitz

Keyword(s):

Crystal Structure ◽

Phase Transition ◽

Neutron Diffraction ◽

Single Crystal ◽

Diffraction Study ◽

Neutron Diffraction Study

AbstractThe crystal structure of NH

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High-pressure, low-temperature, single-crystal neutron diffraction study of deuterated and hydrogenous ammonium hexaaquacopper(II) sulfate (Tutton's salt): a pressure-switchable Jahn-Teller distortion

Journal of the American Chemical Society ◽

10.1021/ja00077a032 ◽

1993 ◽

Vol 115 (24) ◽

pp. 11304-11311 ◽

Cited By ~ 44

Author(s):

Charles J. Simmons ◽

Michael A. Hitchman ◽

Horst Stratemeier ◽

Arthur J. Schultz

Keyword(s):

High Pressure ◽

Low Temperature ◽

Neutron Diffraction ◽

Single Crystal ◽

Diffraction Study ◽

Neutron Diffraction Study ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

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Location of the proton in the very strong OHO hydrogen bonds in 2-(N,N-diethylamino-N-oxymethyl)-4,6-dichlorophenol. A single crystal neutron diffraction study

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.1997.212.2.126 ◽

1997 ◽

Vol 212 (2) ◽

Cited By ~ 1

Author(s):

H. Ptasiewicz-Bak ◽

R. Tellgren ◽

I. Olovsson ◽

A. Koll

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Hydrogen Bonds ◽

Neutron Diffraction ◽

Single Crystal ◽

Diffraction Study ◽

Neutron Diffraction Study ◽

Crystallographic Symmetry ◽

O 175.8 ◽

Oxygen Atoms

AbstractThe crystal structure of 2-(N,N-diethylamino-N-oxymethyl)-4,6-dichlorophenol contains two slightly different molecules A and B, both with very strong intramolecular O … H … O hydrogen bonds, with O–O distances 2.423(4) Å and 2.400(5) Å, respectively, and with no crystallographic symmetry. The bridging oxygen atoms are also chemically different, O1 is bonded to carbon and O2 to nitrogen. The single crystal neutron diffraction study shows quite unambiguously that the proton in both cases is located slightly off-centred. In the A molecule O1–H = 1.167(6) Å, H–O2 = 1.258(6) Å and the angle O–H–O = 175.8(5)°; in the B molecule O1–H = 1.186(7) Å, H–O2 = 1.214(7) Å and the angle O–H–O = 176.5(5)°. As expected the proton is thus closer to the centre in the slightly shorter hydrogen bond.

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