Details
| Original language | English |
|---|---|
| Pages (from-to) | 805-813 |
| Number of pages | 9 |
| Journal | Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences |
| Volume | 75 |
| Issue number | 9-10 |
| Early online date | 28 Oct 2020 |
| Publication status | Published - 26 Nov 2020 |
Abstract
Synthesis, crystal structure and temperature-dependent behavior of Na2H4Ga2GeO8 are reported. This novel gallogermanate crystallizes in space group I41/acd with room-temperature powder diffraction lattice parameters of a = 1298.05(1) pm and c = 870.66(1) pm. The structure consists of MO4 (M = Ga, Ge) tetrahedra in four-ring chains, which are connected by two different (left- and right-handed) helical chains of NaO6 octahedra. Protons coordinating the oxygen atoms of the GaO4 tetrahedra not linked to germanium atoms ensure the charge balance. Structure solution and refinement are based on single crystal X-ray diffraction measurements. Proton positions are estimated using a combined approach of DFT calculations and NMR, FTIR and Raman spectroscopic techniques. The thermal expansion was examined in the range between T = 20(2) K and the compound's decomposition temperature at 568(5) K, in which no phase transition could be observed, and Debye temperatures of 266(11) and 1566(65) K were determined for the volume expansion.
Keywords
- crystal structure, DFT calculations, spectroscopy
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
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In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, Vol. 75, No. 9-10, 26.11.2020, p. 805-813.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Crystal structure and temperature-dependent properties of Na2H4Ga2GeO8
T2 - A novel gallogermanate
AU - Peschke, Irma
AU - Robben, Lars
AU - Köhler, Christof
AU - Frauenheim, Thomas
AU - Buhl, Josef Christian
AU - Gesing, Thorsten M.
N1 - Funding Information: Research funding: We gratefully acknowledge the Deutsche Forschungsgemeinschaft (DFG) for the financial support in the large facilities program (INST144/435-1FUGG).
PY - 2020/11/26
Y1 - 2020/11/26
N2 - Synthesis, crystal structure and temperature-dependent behavior of Na2H4Ga2GeO8 are reported. This novel gallogermanate crystallizes in space group I41/acd with room-temperature powder diffraction lattice parameters of a = 1298.05(1) pm and c = 870.66(1) pm. The structure consists of MO4 (M = Ga, Ge) tetrahedra in four-ring chains, which are connected by two different (left- and right-handed) helical chains of NaO6 octahedra. Protons coordinating the oxygen atoms of the GaO4 tetrahedra not linked to germanium atoms ensure the charge balance. Structure solution and refinement are based on single crystal X-ray diffraction measurements. Proton positions are estimated using a combined approach of DFT calculations and NMR, FTIR and Raman spectroscopic techniques. The thermal expansion was examined in the range between T = 20(2) K and the compound's decomposition temperature at 568(5) K, in which no phase transition could be observed, and Debye temperatures of 266(11) and 1566(65) K were determined for the volume expansion.
AB - Synthesis, crystal structure and temperature-dependent behavior of Na2H4Ga2GeO8 are reported. This novel gallogermanate crystallizes in space group I41/acd with room-temperature powder diffraction lattice parameters of a = 1298.05(1) pm and c = 870.66(1) pm. The structure consists of MO4 (M = Ga, Ge) tetrahedra in four-ring chains, which are connected by two different (left- and right-handed) helical chains of NaO6 octahedra. Protons coordinating the oxygen atoms of the GaO4 tetrahedra not linked to germanium atoms ensure the charge balance. Structure solution and refinement are based on single crystal X-ray diffraction measurements. Proton positions are estimated using a combined approach of DFT calculations and NMR, FTIR and Raman spectroscopic techniques. The thermal expansion was examined in the range between T = 20(2) K and the compound's decomposition temperature at 568(5) K, in which no phase transition could be observed, and Debye temperatures of 266(11) and 1566(65) K were determined for the volume expansion.
KW - crystal structure
KW - DFT calculations
KW - spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85096061311&partnerID=8YFLogxK
U2 - 10.1515/znb-2020-0159
DO - 10.1515/znb-2020-0159
M3 - Article
AN - SCOPUS:85096061311
VL - 75
SP - 805
EP - 813
JO - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
JF - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
SN - 0932-0776
IS - 9-10
ER -