| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1506304 | Solid State Sciences | 2008 | 6 Pages |
The new phosphide La3Zn2−xP4 was synthesized from lanthanum, LaZn and red phosphorous in a NaCl/KCl halide flux at 1120 K. La3Zn2−xP4 crystallizes with a new structure type: R3¯m, a = 418.72(7), c = 4143.7(1) pm, wR2 = 0.0577, 1061 F2 values for La3Zn1.75P4 and a = 418.99(6), c = 4157.1(8) pm, wR2 = 0.0485, 337 F2 values for La3Zn1.88P4 with 17 variables per refinement. The P3− phosphide anions show an hhcc stacking sequence, similar to the structures of Mg3In and PuGa3. The Zn2+ and La3+ cations fill 1/4 and 3/4 of the tetrahedral and octahedral voids, respectively, in an ordered manner, leading to a layer of ZnP4 tetrahedra and triple layers of LaP6 octahedra. DFT band structural calculations verify that the lower zinc occupation stabilizes the structure close to an electron precise composition.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide
