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Single-crystal X-ray diffraction study of high-pressure phases of KHCO₃

¹ Institute of Mineralogy, Petrology and Economic Geology, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan
² Geochemical Laboratory, Graduate School of Science, The University of Tokyo, Tokyo 113-0033, Japan
³ Division of Earth and Planetary Sciences, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan
⁴ Department of Geosciences and Chemistry, Mineral Physics Institute, Stony Brook University, Stony Brook, New York 11794-2100, U.S.A.

Monoclinic and triclinic high-pressure phases of KHCO₃ were identified using in situ high-pressure single-crystal X-ray analysis. These monoclinic and triclinic phases, designated as phases IV and V, respectively, differ from three previously identified phases: I–III. The lattices of the two phases are superimposed along a_IV* = 2 x a_V* and hk0 and h0l nets of both phases lie on the same plane, i.e., the (100) plane is common in both lattices in real space. The space group of phase IV is P2₁/b11 with lattice constants of a = 10.024(3) Å, b = 6.912(5) Å, c = 4.1868(11) Å, = 115.92(4)°, and V = 260.9(2) ų. The crystal structure of phase IV, excluding the hydrogen atoms, was successfully determined by direct methods and is isostructural with a cesium hydrogen carbonate CsHCO₃.

Key Words: KHCO₃ • high pressure • single-crystal X-ray diffraction • hydrogen bond