Abstract
The structure of the phase Cs 4− x Yb 12F 40− x (0 ≤ x ≤ 1) has been determined by a single-crystal neutron diffraction study. It has been solved in the space group P6 3 mc and refined to the best R factor of 0.0535 for the formula Cs 3.4Yb 12F 39.4 (324 independent reflections). Three edge-sharing pentagonal bipyramids surrounding three ytterbium atoms form Yb 3F 16 groups and the structure is described as the superposition, according to the sequence A 1 A 2 B 1 B 2 A 1 A 2…, of sheets of corner-sharing Yb 3F 16 groups with a possible transformation of bipyramids into octahedra in the A 2 and B 2 layers. These sheets are joined together by the axial fluorine atoms of the bipyramids or octahedra. Cesium atoms are located in the tunnels formed by their stacking. It is shown that the Cs 4− x Yb 12F 40− x phase (0 ≤ x ≤ 1) is an intermediate step of the Cs 4− x Yb 12F 40− x solid solution observed with 0 ≤ x ≤ 2 and corresponds to a superstructure of the high-temperature YbF 3 phase.
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