Crystal and electronic structure of La3Zn2-xP4 - New phosphide with isolated P3- species
Lincke H, Nilges T, Johrendt D, Pöttgen R
Research article (journal)Abstract
The new phosphide La3Zn2-xP4 was synthesized from lanthanum, LaZn and red phosphorous in a NaCl/KCl halide flux at 1120K. 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.
Details about the publication
Authors from the University of Münster
| Nilges, Tom | Institute of Inorganic and Analytical Chemistry |
| Pöttgen, Rainer | Professorship of Inorganic Chemistry (Prof. Pöttgen) |