data_gadolinite-(Y) _publ_requested_journal 'American Mineralogist' _publ_contact_author_name 'Fernando Camara' _publ_contact_author_address ;Fernando Camara C.N.R. - ISTITUTO DI GEOSCIENZE E GEORISORSE - UNITA' DI PAVIA via Ferrata 1 I-27100 Pavia (ITALY) ; _publ_contact_author_email camara@crystal.unipv.it _publ_contact_author_phone ;+39(0)382985867 ; _publ_contact_author_fax +39(0)382985887 loop_ _publ_author_name _publ_author_address 'Camara, Fernando' ;C.N.R. - ISTITUTO DI GEOSCIENZE E GEORISORSE - UNITA' DI PAVIA Pavia (ITALY) ; 'Oberti, Roberta' ;C.N.R. - ISTITUTO DI GEOSCIENZE E GEORISORSE - UNITA' DI PAVIA Pavia (ITALY) ; 'Ottolini, Luisa' ;C.N.R. - ISTITUTO DI GEOSCIENZE E GEORISORSE - UNITA' DI PAVIA Pavia (ITALY) ; 'Della Ventura, Giancarlo' ;Dipartimento di Scienze Geologiche, Universit\`a degli Studi Roma Tre Roma (ITALY) ; 'Bellatreccia, Fabio' ;Dipartimento di Scienze Geologiche, Universit\`a degli Studi Roma Tre Roma (ITALY) ; _publ_section_title ; The crystal-chemistry of Li in gadolinite: a multi-analytical approach ; _audit_creation_method SHELXL-97 _chemical_name_systematic gadolinite-(Y) _chemical_name_common gadolinite _chemical_melting_point ? _chemical_formula_moiety 'B1.08 Be2.92 Ca2.76 F1.12 Fe0.94 O18.88 Si4 Th1.24' _chemical_formula_sum 'B1.08 Be2.92 Ca2.76 F1.12 Fe0.94 O18.88 Si4 Th1.24' _chemical_formula_weight 924.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O2 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F1 0.0140 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si4 0.0720 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Be Be2 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe2 0.3010 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca2 0.2030 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Th Th4 -8.1270 8.8700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_int_tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.7708(4) _cell_length_b 7.6229(7) _cell_length_c 9.8975(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.017(7) _cell_angle_gamma 90.00 _cell_volume 359.95(6) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 32 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description plate _exptl_crystal_colour 'light blue' _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.266 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 425.5 _exptl_absorpt_coefficient_mu 15.185 _exptl_absorpt_correction_type PSI-SCAN _exptl_absorpt_correction_T_min 0.110 _exptl_absorpt_correction_T_max 0.297 _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Philips PW1100' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.5 _diffrn_reflns_number 2110 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 29.97 _reflns_number_total 1053 _reflns_number_gt 975 _reflns_threshold_expression >2sigma(I) loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 0 0 4 0 0 0 6 _computing_data_collection 'FEBO system' _computing_cell_refinement 'FEBO system' _computing_data_reduction 'FEBO system' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer, version 1.2' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0038(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1053 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0234 _refine_ls_R_factor_gt 0.0194 _refine_ls_wR_factor_ref 0.0327 _refine_ls_wR_factor_gt 0.0322 _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_restrained_S_all 1.134 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.2408(5) 0.4052(3) 0.0343(2) 0.0102(5) Uani 0.45(7) 1 d P . . O1B O2 0.2408(5) 0.4052(3) 0.0343(2) 0.0102(5) Uani 0.55(7) 1 d P . . O2A O 0.6723(5) 0.2924(3) 0.4542(2) 0.0112(5) Uani 0.40(6) 1 d P . . O2B O2 0.6723(5) 0.2924(3) 0.4542(2) 0.0112(5) Uani 0.60(6) 1 d P . . O3A F1 0.6834(5) 0.3401(3) 0.2024(2) 0.0120(7) Uani 0.14(4) 1 d P . . O3B O1 0.6834(5) 0.3401(3) 0.2024(2) 0.0120(7) Uani 0.86(4) 1 d P . . O4A O 0.3173(5) 0.0968(3) 0.1432(2) 0.0108(5) Uani 0.50(8) 1 d P . . O4B O2 0.3173(5) 0.0968(3) 0.1432(2) 0.0108(5) Uani 0.50(8) 1 d P . . O5A F1 0.2270(4) 0.4105(3) 0.3350(3) 0.0108(7) Uani 0.14(6) 1 d P . . O5B O2 0.2270(4) 0.4105(3) 0.3350(3) 0.0108(7) Uani 0.86(6) 1 d P . . SiA Si 0.4765(2) 0.27037(10) 0.08130(9) 0.0061(2) Uani 0.65(5) 1 d P . . SiB Si4 0.4765(2) 0.27037(10) 0.08130(9) 0.0061(2) Uani 0.35(5) 1 d P . . ZA Be2 0.5462(6) 0.4106(4) 0.3384(4) 0.0058(8) Uani 0.73(5) 1 d P . . ZB B 0.5462(6) 0.4106(4) 0.3384(4) 0.0058(8) Uani 0.27(5) 1 d P . . X Fe2 0.0000 0.5000 0.5000 0.0067(3) Uani 0.471(3) 2 d SP . . AA Th4 0.99577(8) 0.10681(3) 0.33087(2) 0.00858(7) Uani 0.310(2) 1 d P . . AB Ca2 0.99577(8) 0.10681(3) 0.33087(2) 0.00858(7) Uani 0.690(2) 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.0077(10) 0.0127(10) 0.0101(12) 0.0006(10) 0.0001(9) 0.0006(9) O1B 0.0077(10) 0.0127(10) 0.0101(12) 0.0006(10) 0.0001(9) 0.0006(9) O2A 0.0130(11) 0.0089(11) 0.0117(13) 0.0010(9) 0.0053(9) -0.0004(9) O2B 0.0130(11) 0.0089(11) 0.0117(13) 0.0010(9) 0.0053(9) -0.0004(9) O3A 0.0126(11) 0.0130(12) 0.0103(13) -0.0002(9) -0.0023(9) -0.0029(9) O3B 0.0126(11) 0.0130(12) 0.0103(13) -0.0002(9) -0.0023(9) -0.0029(9) O4A 0.0154(11) 0.0086(10) 0.0083(12) 0.0013(9) 0.0031(9) -0.0046(9) O4B 0.0154(11) 0.0086(10) 0.0083(12) 0.0013(9) 0.0031(9) -0.0046(9) O5A 0.0099(11) 0.0127(12) 0.0099(12) -0.0001(10) -0.0004(11) 0.0008(8) O5B 0.0099(11) 0.0127(12) 0.0099(12) -0.0001(10) -0.0004(11) 0.0008(8) SiA 0.0070(4) 0.0058(3) 0.0056(3) -0.0003(2) 0.0003(5) -0.0010(4) SiB 0.0070(4) 0.0058(3) 0.0056(3) -0.0003(2) 0.0003(5) -0.0010(4) ZA 0.005(2) 0.0062(14) 0.0056(14) -0.0004(13) -0.0013(16) -0.0006(12) ZB 0.005(2) 0.0062(14) 0.0056(14) -0.0004(13) -0.0013(16) -0.0006(12) X 0.0057(5) 0.0077(5) 0.0066(5) -0.0008(4) -0.0011(10) -0.0014(9) AA 0.00834(10) 0.00908(11) 0.00833(10) -0.00026(9) -0.0006(3) 0.00074(17) AB 0.00834(10) 0.00908(11) 0.00833(10) -0.00026(9) -0.0006(3) 0.00074(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1A SiA 1.593(2) . ? O2A SiA 1.638(2) 4_566 ? O2A X 2.270(2) 1_655 ? O3A ZA 1.590(4) . ? O3A SiA 1.641(2) . ? O3A AB 2.566(2) 2_755 ? O3A AA 2.566(2) 2_755 ? O3A O5A 2.599(3) . ? O3A AA 2.645(2) . ? O3A O5A 2.955(3) 1_655 ? O4A ZB 1.572(4) 2_645 ? O4A SiA 1.644(2) . ? O4A X 2.201(2) 2_545 ? O4A O3B 2.483(3) 2_645 ? O5A ZA 1.523(4) . ? O5A X 2.075(2) . ? O5A AB 2.462(2) 2_655 ? O5A AA 2.462(2) 2_655 ? O5A AB 2.565(2) 1_455 ? O5A AA 2.565(2) 1_455 ? O5A O3B 2.955(3) 1_455 ? O5A O3A 2.955(3) 1_455 ? SiA O2B 1.638(2) 4_565 ? SiA O2A 1.638(2) 4_565 ? X O5B 2.075(2) 3_566 ? X O5A 2.075(2) 3_566 ? X O4B 2.201(2) 2 ? X O4A 2.201(2) 2 ? X O4B 2.201(2) 4_566 ? X O4A 2.201(2) 4_566 ? X O2A 2.270(2) 3_666 ? X O2B 2.270(2) 3_666 ? X O2A 2.270(2) 1_455 ? X O2B 2.270(2) 1_455 ? AA O5A 2.462(2) 2_645 ? AA O5A 2.565(2) 1_655 ? AA O3B 2.566(2) 2_745 ? AA O3A 2.566(2) 2_745 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag SiA O2A X 116.31(13) 4_566 1_655 ? ZA O3A SiA 118.67(19) . . ? ZA O3A AB 94.96(15) . 2_755 ? SiA O3A AB 121.44(12) . 2_755 ? ZA O3A AA 94.96(15) . 2_755 ? SiA O3A AA 121.44(12) . 2_755 ? SiA O3A O5A 86.08(11) . . ? AB O3A O5A 113.64(10) 2_755 . ? AA O3A O5A 113.64(10) 2_755 . ? ZA O3A AA 93.01(16) . . ? SiA O3A AA 118.17(12) . . ? AB O3A AA 104.98(8) 2_755 . ? AA O3A AA 104.98(8) 2_755 . ? O5A O3A AA 111.60(10) . . ? ZA O3A O5A 85.66(15) . 1_655 ? SiA O3A O5A 155.62(14) . 1_655 ? AB O3A O5A 52.39(6) 2_755 1_655 ? AA O3A O5A 52.39(6) 2_755 1_655 ? O5A O3A O5A 118.27(12) . 1_655 ? AA O3A O5A 54.17(6) . 1_655 ? ZB O4A SiA 125.33(19) 2_645 . ? ZB O4A X 93.28(16) 2_645 2_545 ? SiA O4A X 110.34(12) . 2_545 ? SiA O4A O3B 149.80(15) . 2_645 ? X O4A O3B 97.54(10) 2_545 2_645 ? ZA O5A X 120.3(2) . . ? ZA O5A AB 116.48(19) . 2_655 ? X O5A AB 95.72(8) . 2_655 ? ZA O5A AA 116.48(19) . 2_655 ? X O5A AA 95.72(8) . 2_655 ? ZA O5A AB 115.51(17) . 1_455 ? X O5A AB 94.85(8) . 1_455 ? AB O5A AB 110.63(9) 2_655 1_455 ? AA O5A AB 110.63(9) 2_655 1_455 ? ZA O5A AA 115.51(17) . 1_455 ? X O5A AA 94.85(8) . 1_455 ? AB O5A AA 110.63(9) 2_655 1_455 ? AA O5A AA 110.63(9) 2_655 1_455 ? X O5A O3A 154.54(12) . . ? AB O5A O3A 98.66(10) 2_655 . ? AA O5A O3A 98.66(10) 2_655 . ? AB O5A O3A 99.55(9) 1_455 . ? AA O5A O3A 99.55(9) 1_455 . ? ZA O5A O3B 152.5(2) . 1_455 ? X O5A O3B 87.19(8) . 1_455 ? AB O5A O3B 55.65(6) 2_655 1_455 ? AA O5A O3B 55.65(6) 2_655 1_455 ? AB O5A O3B 56.74(6) 1_455 1_455 ? AA O5A O3B 56.74(6) 1_455 1_455 ? O3A O5A O3B 118.27(12) . 1_455 ? ZA O5A O3A 152.5(2) . 1_455 ? X O5A O3A 87.19(8) . 1_455 ? AB O5A O3A 55.65(6) 2_655 1_455 ? AA O5A O3A 55.65(6) 2_655 1_455 ? AB O5A O3A 56.74(6) 1_455 1_455 ? AA O5A O3A 56.74(6) 1_455 1_455 ? O3A O5A O3A 118.27(12) . 1_455 ? O1A SiA O2B 111.52(13) . 4_565 ? O1A SiA O2A 111.52(13) . 4_565 ? O1A SiA O3A 115.40(12) . . ? O2B SiA O3A 108.19(12) 4_565 . ? O2A SiA O3A 108.19(12) 4_565 . ? O1A SiA O4A 107.57(13) . . ? O2B SiA O4A 108.34(12) 4_565 . ? O2A SiA O4A 108.34(12) 4_565 . ? O3A SiA O4A 105.45(12) . . ? O5A ZA O3A 113.1(3) . . ? O5A X O5B 180.0 . 3_566 ? O5A X O5A 180.0 . 3_566 ? O5B X O5A 0.00(9) 3_566 3_566 ? O5A X O4B 87.84(8) . 2 ? O5B X O4B 92.16(8) 3_566 2 ? O5A X O4B 92.16(8) 3_566 2 ? O5A X O4A 87.84(8) . 2 ? O5B X O4A 92.16(8) 3_566 2 ? O5A X O4A 92.16(8) 3_566 2 ? O4B X O4A 0.00(9) 2 2 ? O5A X O4B 92.16(8) . 4_566 ? O5B X O4B 87.84(8) 3_566 4_566 ? O5A X O4B 87.84(8) 3_566 4_566 ? O4B X O4B 180.0 2 4_566 ? O4A X O4B 180.0 2 4_566 ? O5A X O4A 92.16(8) . 4_566 ? O5B X O4A 87.84(8) 3_566 4_566 ? O5A X O4A 87.84(8) 3_566 4_566 ? O4B X O4A 180.0 2 4_566 ? O4A X O4A 180.0 2 4_566 ? O4B X O4A 0.00(14) 4_566 4_566 ? O5A X O2A 91.52(8) . 3_666 ? O5B X O2A 88.48(8) 3_566 3_666 ? O5A X O2A 88.48(8) 3_566 3_666 ? O4B X O2A 111.61(9) 2 3_666 ? O4A X O2A 111.61(9) 2 3_666 ? O4B X O2A 68.39(9) 4_566 3_666 ? O4A X O2A 68.39(9) 4_566 3_666 ? O5A X O2B 91.52(8) . 3_666 ? O5B X O2B 88.48(8) 3_566 3_666 ? O5A X O2B 88.48(8) 3_566 3_666 ? O4B X O2B 111.61(9) 2 3_666 ? O4A X O2B 111.61(9) 2 3_666 ? O4B X O2B 68.39(9) 4_566 3_666 ? O4A X O2B 68.39(9) 4_566 3_666 ? O2A X O2B 0.00(14) 3_666 3_666 ? O5A X O2A 88.48(8) . 1_455 ? O5B X O2A 91.52(8) 3_566 1_455 ? O5A X O2A 91.52(8) 3_566 1_455 ? O4B X O2A 68.39(9) 2 1_455 ? O4A X O2A 68.39(9) 2 1_455 ? O4B X O2A 111.61(9) 4_566 1_455 ? O4A X O2A 111.61(9) 4_566 1_455 ? O2A X O2A 180.0 3_666 1_455 ? O2B X O2A 180.0 3_666 1_455 ? O5A X O2B 88.48(8) . 1_455 ? O5B X O2B 91.52(8) 3_566 1_455 ? O5A X O2B 91.52(8) 3_566 1_455 ? O4B X O2B 68.39(9) 2 1_455 ? O4A X O2B 68.39(9) 2 1_455 ? O4B X O2B 111.61(9) 4_566 1_455 ? O4A X O2B 111.61(9) 4_566 1_455 ? O2A X O2B 180.0 3_666 1_455 ? O2B X O2B 180.0 3_666 1_455 ? O2A X O2B 0.00(9) 1_455 1_455 ? O5A AA O5A 138.13(4) 2_645 1_655 ? O5A AA O3B 71.96(7) 2_645 2_745 ? O5A AA O3B 117.43(7) 1_655 2_745 ? O5A AA O3A 71.96(7) 2_645 2_745 ? O5A AA O3A 117.43(7) 1_655 2_745 ? O3B AA O3A 0.00(12) 2_745 2_745 ? O5A AA O3A 81.09(7) 2_645 . ? O5A AA O3A 69.09(7) 1_655 . ? O3B AA O3A 143.78(3) 2_745 . ? O3A AA O3A 143.78(3) 2_745 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 29.97 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.441 _refine_diff_density_min -0.717 _refine_diff_density_rms 0.128 _chemical_compound_source 'mineral collection of Salvatore Fiori'