Volodymyr Babizhetskyy

The crystal structure of the new ternary phosphideTm 5 Pd 9 P 7 was determined from powder X‐ray diffraction data: space group P , a= 9.9971(2), c =3.94371(8) Å, R I =0.0518, R p =0.0667, R p =0.0667, wR p =0.1065. The crystal structure of the phosphide Tm 5 Pd 9 P 7 is closely related with the Zr 2 Fe 12 P 7 ‐type, and is formed by combination of two types of structural units with the compositions [TmPd 6 P 3 ] and [TmTm 3 Pd 3 P 3 ] mutually displaced by 1/2 along the c axis. Connection of the last units forms the trigonal prisms [Tm 6 ] around P3 atoms in the crystallographic position 1 a (0 0 0). The isotypic ternary phosphide Lu 5 Pd 9 P 7 was synthesized ( a= 9.9934(7), c =3.9207(4) Å). The electronic and bonding properties of Tm 5 Pd 9 P 7 are obtained from tight binding linear muffin‐tin orbital (TB‐LMTO) calculations and a crystal orbital Hamiltonian population (COHP) bonding analysis. These analyses show strong covalent bonding within (Pd 9 P 7 ) 15− nanotubes which are ionically bound via the Tm atoms to three dimensional network.