caa a22 4500 378881795 CHVBK 20180305123433.0 cr unu---uuuuu 161128e20030601xx s 000 0 eng 10.1524/zkri.218.6.403.20724 doi (NATIONALLICENCE)gruyter-10.1524/zkri.218.6.403.20724 The hydrogen bond system of Mn-leonite: neutron diffraction results in comparison with IR spectroscopic data [Elektronische Daten] [B. Hertweck, E. Libowitzky, A. J. Schultz] Single-crystal Time-Of-Flight (TOF) neutron diffraction data of Mn-leonite, K2Mn(SO4)2·4 H2O, were obtained at 110, 185 and 295 K. Two reversible phase transitions at low temperatures have been previously confirmed by optical, calorimetric, and X-ray data. The cause for the phase transitions of Mn-leonite is a dynamic disorder of sulphate groups at room temperature (C2/m), that freeze to an ordered structure (I2/a) at 205(1) K. At 169(1) K the crystal structure switches to another ordered phase (P21/a).In general, the investigation by neutron diffraction confirms the structures of the three phases and, in addition, reveals the changes of the hydrogen bond configurations which influence the cooperative arrangement of the tetrahedra during the two successive phase transitions observed in Mn-leonite. IR spectroscopic measurements in the range of the O—H stretching frequencies yield a broad absorption band at ~3200 cm-1 that can only be resolved at low temperatures. A distance-frequency plot, calculated from the experimental data of low temperature neutron diffraction and IR spectroscopy is in agreement with correlation data from literature. © 2003 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Hertweck B. aut Libowitzky E. aut Schultz A. J. aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 218/6(2003-06-01), 403-412 2194-4946 218:6<403 2003 218 zkri https://doi.org/10.1524/zkri.218.6.403.20724 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.218.6.403.20724 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hertweck B. aut NATIONALLICENCE 700 1- Libowitzky E. aut NATIONALLICENCE 700 1- Schultz A. J. aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 218/6(2003-06-01), 403-412 2194-4946 218:6<403 2003 218 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter