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The incommensurately modulated structure of the synthetic compound Cu 2.12 V 4 O 11 , M r  = 514.48, has been determined based on 8111 intensity data of 2763 main, 4863 1st-order and 485 2nd-order satellite reflections;  R  = 0.123,  R w   = 0.041. For 5376 observed reflections,  R  = 0.042 and  R w   = 0.039. The compound crystallizes monoclinic in the superspace group  Cm (0,  γ , 0) [ γ  = 0.2285(1)] with lattice Parameters  a  = 15.3004(2) Å,  b  = 3.60866(9) Å,  c  = 7.33566(9) Å,  β  = 101.851(1)°;  V  = 396.40(1) Å 3 ,  Z  = 2,  D x   = 4.310 Mgm −3 . The double chains of edge-shared VO 6  octahedra along [010] are connected through common corners and form layers V 4 O 11  parallel to (001), between which the Cu ions are accomodated within two kinds of tunnels running parallel to [010]. While the tetrahedral Cu sites in one tunnel are occupied almost at random, the occupancies and  y  coordinates of those in the other tunnel are modulated in such a way, that the slight over-population of Cu ions may not cause short Cu–Cu distances. The positional modulation of V and O sites can be interpreted as a slight wavy deformation of the V 4 O 11  layer as a whole.

Die modulierte Struktur von Cu x V 4 O 11 ( x = 2,12)