 
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, Università degli Studi Roma Tre
Roma (ITALY)
;
'Bellatreccia, Fabio'
;Dipartimento di Scienze Geologiche, Università 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       ω
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/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+0.001xFc²λ³/sin(2θ)]^-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 . .


_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'

