STRUCTURE OF BARIUM VANADIUM(III) DIPHOSPHATE

BaV2(P2O7)2, M(r) = 587.1, monoclinic, C2/c, a = 10.6213 (8), b = 10.4685 (7), c = 9.7063 (13) angstrom, beta = 103.074 (9)-degrees, V = 1051.3 angstrom 3, Z = 4, D(x) = 3.71 Mg m-3; lambda(Cu K-alpha) = 1.54056 angstrom, mu = 51.12 mm-1, F(000) = 1096, T = 294 K, R = 0.038, wR = 0.044 for 1023 independent reflections with I > 3-sigma(I). Framework is built up from corner-sharing VO6 octahedra and P2O7 diphosphate groups which delimit tunnels where the barium cations are located.