The crystal structure of Er(HPO4)(NO3)·3 H2O: ab initio determination from X-ray powder diffraction data

L. S. Ivashkevich, A. S. Lyakhov, A. F. Selevich and Yu. I. Petrusevich


The crystal structure of orthorhombic Er(HPO4)(NO3)·3 H2O has been determined from X-ray powder diffraction data. The unit cell dimensions are a = 10.1653(4) Å, b = 11.9178(5) Å, c = 6.8533(3) Å, V = 830.26(6), Z = 4. The space group is Pbcm (No. 57) or Pbc21 (No. 29). The structures were solved ab initio using EXPO program and refined by FULLPROF package. Because geometrical features of the two solutions are the same, the crystal structure has been described in the scope of the centrosymmetric Pbcm space group. Positions of the hydrogen atoms were not defined. The erbium atom is eight coordinated. It is surrounded by one nitrate anion, one water molecule and four phosphate groups. [ErO8] polyhedra are linked together through their edges forming infinite chains extended along the c axis. The chains are connected by phosphate groups to form layers palallel to the yz plane. Probable hydrogen bonds are discussed.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.