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The crystal structures of Ln{[C(CH 3 )⋅(OH)(P 2 O 6 H 3 )][C(CH 3 )(OH)(P 2 O 6 H 2 )]}⋅5.5H 2 O, with Ln = Y (compound  1 ), Ln = Ho (compound  2 ) and Ln = Er (compound  3 ), have been determined by single crystal X-ray diffraction. The three compounds are isomorphous and crystallize in the monoclinic space group  P 2 1 / n  (n°14). The cell parameters of  1  are  a  = 10.451(2) Å,  b  = 11.395(3) Å,  c  = 17.173(3) Å,  β  = 94.28(1)°, those of  2  are  a  = 10.447(2) Å,  b  = 11.382(2) Å,  c  = 17.129(4) Å,  β  = 94.32(3)°, and those of  3  are  a  = 10.432(1) Å,  b  = 11.398(2) Å,  c  = 17.134(2) Å,  β  = 94.35(2)°.The coordination polyhedron around the lanthanide cations is a distorted monocapped trigonal prism with a slightly distorted  C  2   v   symmetry. The UV and visible light absorption spectrum was recorded for  3 . A detailed theoretical simulation of the energy level scheme of the 4f 11  configuration of Er 3+  was carried out. The angular parts were accurately calculated by group-theoretical and tensorial methods and the radial integrals were left as parameters to be determined semi-empirically. The  C  2   v   symmetry was described by free ion and crystal field parameters after refinement of these parameters on the absorption spectroscopic data of  3 .

zeitschrift für kristallographie - crystalline materials

X-ray crystal structure analysis of lanthanide trihydrogeno hydroxy-1-ethanebis(phosphonate)-1,1,dihydrogeno hydroxy-1ethanebis(phosphonate)-1,1 hemiundecahydrate, Ln{[C(CH 3 )(OH)(P 2 O 6 H 3 )][C(CH 3 )(OH)(P 2 O 6 H 2 )]}⋅5.5H 2 O with Ln = Y, Ho, Er; and energy parametrization of the absorption spectrum of the Er compound