data_global
#===============================================================================
_publ_contact_author		  'Masato Kakihana'
_publ_contact_author_phone        '+81/22/217-5649'
_publ_contact_author_fax          '+81/22/217-5649'
_publ_contact_author_email        'kakihana@tagen.tohoku.ac.jp'
_publ_requested_journal           'Dalton Transactions'
_publ_section_title
;
Crystal Structures and Luminescence Properties of Eu2+-activated new 
NaBa0.5Ca0.5PO4 and Na3Ba2Ca(PO4)3
;

 _publ_author_address
;       
*********
Institute of Multidisciplinary Research for Advanced Materials
Tohoku University
2-1-1 Katahira, Aoba-ku, Sendai
980-8577, Japan
;

#========================================================================
#  CRYSTAL DATA
#======================================================================== 


data_shelxl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
disodium monocalcium monobarium phosphate
; 
_chemical_name_common    
;
sodium calcium barium phosphate  
;
_chemical_formula_structural  'Na2CaBa(PO4)2' 
_chemical_formula_moiety   '2(O4 P), Ba, Ca, 2(Na)' 
_chemical_formula_sum         'Ba Ca Na2 O8 P2' 
_chemical_melting_point           ? 
_chemical_formula_weight          413.34 
 
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' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting             trigonal 
_symmetry_space_group_name_H-M    'P -3 m 1' 
_symmetry_space_group_name_hall   '-P 3 2"'
_symmetry_Int_Tables_number       164
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, -z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 '-y, -x, z' 
 
_cell_length_a                    5.4474(4) 
_cell_length_b                    5.4474(4) 
_cell_length_c                    7.3624(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      189.20(2) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1864 
_cell_measurement_theta_min       4.32
_cell_measurement_theta_max       27.45 
 
_exptl_crystal_description        platelet 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.093
_exptl_crystal_size_mid           0.073 
_exptl_crystal_size_min           0.048 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.628 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              192 
_exptl_absorpt_coefficient_mu     6.476 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.725409 
_exptl_absorpt_correction_T_max   0.884408 
_exptl_absorpt_process_details    
;
(NUMABS; Higashi, 1999)
;

loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 -4.83   2.28   3.39     0.0277
 -3.01  -2.43   0.16     0.0332
 -2.94   3.02  -5.71     0.0387
 -1.88  -0.31  -6.64     0.0366
  1.40  -5.06  -2.10     0.0165
  2.70  -1.99   6.32     0.0133
 -1.71   5.26   1.32     0.0312
 -1.04   4.76   2.90     0.0294
  3.37  -1.96  -5.77     0.0072
 -3.27   2.46   5.75     0.0145

#========================================================================
#  EXPERIMENTAL DATA
#========================================================================
 
_exptl_special_details 
; 
 ? 
; 
 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71075 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku RAXIS-RAPID II' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  10.0
_diffrn_reflns_number             1852 
_diffrn_reflns_av_R_equivalents   0.0224 
_diffrn_reflns_av_sigmaI/netI     0.0102 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          4.32 
_diffrn_reflns_theta_max          27.44
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.44 
_diffrn_measured_fraction_theta_full   0.995 
_reflns_number_total              193 
_reflns_number_gt                 193 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection 'RAPID-AUTO (Rigaku Corporation, 2005)' 
_computing_cell_refinement 'RAPID-AUTO (Rigaku Corporation, 2005)' 
_computing_data_reduction  'RAPID-AUTO (Rigaku Corporation, 2005)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'VESTA (Momma & Izumi, 2008)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'

#========================================================================
# Refinement Data
#======================================================================== 
_iucr_refine_instruction_details
;
TITL   Na2CaBaP2O8    P-3m1 (No. 164)
CELL  0.71075  5.4474  5.4474  7.3624   90.000  90.0  120.000
ZERR     1.00  0.0004  0.0004  0.0005    0.000   0.0    0.000
LATT  1
SYMM -Y,X-Y,Z
SYMM -X+Y,-X,Z
SYMM X-Y,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM Y,X,-Z
SFAC        O       NA      P       CA      BA
UNIT         8       2       2       1       1
L.S.      18
acta
twin  1 0 0 0 1 0 0 0 -1  2
WGHT    0.016200    0.633100
BASF   0.50435
FVAR       0.87773
NA1   2    0.333333    0.666667    0.709378    10.16666    0.01947    0.01947 =
         0.02773    0.00000    0.00000    0.00973
CA1   4    0.000000    0.000000    0.500000    10.08333    0.00929    0.00929 =
         0.00788    0.00000    0.00000    0.00464
BA1   5    0.000000    0.000000    0.000000    10.08333    0.01793    0.01793 =
         0.00856    0.00000    0.00000    0.00897
P1    3    0.333333    0.666667    0.229417    10.16666    0.00784    0.00784 =
         0.01050    0.00000    0.00000    0.00392
O1    1    0.333333    0.666667    0.023197    10.16666    0.02268    0.02268 =
         0.00738    0.00000    0.00000    0.01134
O2    1    0.121745    0.367484    0.300481    10.50000    0.01672
REM                                           P-3m1
REM R1 =  0.1305 for    191 Fo > 4sig(Fo)  and  0.1322 for all    193 data
REM     12 parameters refined using      0 restraints

HKLF 4
END

WGHT      0.0162      0.6269

REM Highest difference peak  0.530,  deepest hole -0.799,  1-sigma level  0.137
Q1    1   0.1463  0.5731 -0.0066  10.50000  0.05    0.53
Q2    1   0.3333  0.6667  0.8640  10.16667  0.05    0.52
Q3    1   0.1128  0.0564  0.1046  10.50000  0.05    0.47
Q4    1   0.0591  0.1181  0.0860  10.50000  0.05    0.43
Q5    1   0.1871  0.3743  0.4019  10.50000  0.05    0.43
Q6    1   0.1734  0.3469  0.2419  10.50000  0.05    0.40
Q7    1   0.2365  0.6183  0.1077  10.50000  0.05    0.40
Q8    1   0.3894  0.7789  0.2779  10.50000  0.05    0.33
Q9    1   0.1640  0.1640  0.5000  10.50000  0.05    0.32
Q10   1  -0.1085  0.2621  0.3731  11.00000  0.05    0.31
Q11   1   0.0851  0.4264  0.3470  11.00000  0.05    0.29
Q12   1   0.0000  0.0000  0.6810  10.16667  0.05    0.26
Q13   1   0.2597  0.7403  0.7718  10.50000  0.05    0.26
Q14   1  -0.1216  0.1216  0.0043  10.50000  0.05    0.22
Q15   1   0.2827  0.5654  0.4642  10.50000  0.05    0.21
Q16   1   0.0284  0.3404  0.2587  11.00000  0.05    0.20
Q17   1   0.0400  0.5200  0.4454  10.50000  0.05    0.19
Q18   1  -0.1572  0.1572  0.2590  10.50000  0.05    0.19
Q19   1   0.4247  0.8494  0.7188  10.50000  0.05    0.14
Q20   1  -0.0613  0.0613  0.2291  10.50000  0.05    0.14
;



_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0162P)²+0.6331P] where P=(Fo²+2Fc²)/3'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          193
_refine_ls_number_parameters      19
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0168
_refine_ls_R_factor_gt            0.0168
_refine_ls_wR_factor_ref          0.0408
_refine_ls_wR_factor_gt           0.0408
_refine_ls_goodness_of_fit_ref    1.154
_refine_ls_restrained_S_all       1.154
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max    0.530
_refine_diff_density_min   -0.799
_refine_diff_density_rms    0.137

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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Na1 Na 0.3333 0.6667 0.7094(7) 0.0222(14) Uani 1 6 d S T P . .
Ca1 Ca 0.0000 0.0000 0.5000 0.0088(4) Uani 1 12 d S T P . .
Ba1 Ba 0.0000 0.0000 0.0000 0.0148(2) Uani 1 12 d S T P . .
P1 P 0.3333 0.6667 0.2294(4) 0.0087(7) Uani 1 6 d S T P . .
O1 O 0.3333 0.6667 0.0232(12) 0.0176(16) Uani 1 6 d S T P . .
O2 O 0.1217(9) 0.3675(11) 0.3005(5) 0.0167(11) Uiso 0.5 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
Na1 O1 2.310(9) 1_556 ?
Na1 O2 2.393(4) 7_566 ?
Na1 O2 2.393(4) 6_566 ?
Na1 O2 2.393(4) 5_556 ?
Na1 O2 2.393(4) 9_666 ?
Na1 O2 2.393(4) 8_556 ?
Na1 O2 2.393(4) 4_666 ?
Na1 P1 3.1771(9) 7_666 ?
Na1 P1 3.1772(9) 7_676 ?
Na1 P1 3.1772(9) 7_566 ?
Na1 Ca1 3.503(2) 1_565 ?
Na1 Ca1 3.503(2) . ?
Ca1 O2 2.297(5) . ?
Ca1 O2 2.297(5) 8_556 ?
Ca1 O2 2.297(5) 2 ?
Ca1 O2 2.297(5) 12 ?
Ca1 O2 2.297(5) 6_556 ?
Ca1 O2 2.297(5) 11 ?
Ca1 O2 2.297(5) 5_556 ?
Ca1 O2 2.297(5) 9_556 ?
Ca1 O2 2.297(5) 3 ?
Ca1 O2 2.297(5) 10 ?
Ca1 O2 2.297(5) 4_556 ?
Ca1 O2 2.297(5) 7_556 ?
Ba1 O2 2.831(4) . ?
Ba1 O2 2.831(4) 10 ?
Ba1 O2 2.831(4) 4 ?
Ba1 O2 2.831(4) 7 ?
Ba1 O2 2.831(4) 9 ?
Ba1 O2 2.831(4) 3 ?
Ba1 O2 2.831(4) 11 ?
Ba1 O2 2.831(4) 5 ?
Ba1 O2 2.831(4) 12 ?
Ba1 O2 2.831(4) 6 ?
Ba1 O2 2.831(4) 8 ?
Ba1 O2 2.831(4) 2 ?
P1 O1 1.518(9) . ?
P1 O2 1.543(5) 3_565 ?
P1 O2 1.543(5) 11_565 ?
P1 O2 1.543(5) 12_665 ?
P1 O2 1.543(5) 2_665 ?
P1 O2 1.543(5) 10 ?
P1 O2 1.543(5) . ?
P1 Na1 3.1771(9) 7_666 ?
P1 Na1 3.1772(9) 7_676 ?
P1 Na1 3.1772(9) 7_566 ?
P1 Ba1 3.5699(14) 1_565 ?
O1 Na1 2.310(9) 1_554 ?
O1 Ba1 3.1497(5) 1_565 ?
O1 Ba1 3.1497(5) 1_665 ?
O2 O2 0.675(8) 10 ?
O2 Na1 2.393(4) 7_566 ?
 
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
O1 Na1 O2 91.74(18) 1_556 7_566 ?
O1 Na1 O2 91.74(18) 1_556 6_566 ?
O2 Na1 O2 67.7(2) 7_566 6_566 ?
O1 Na1 O2 91.74(18) 1_556 5_556 ?
O2 Na1 O2 52.2(2) 7_566 5_556 ?
O2 Na1 O2 119.91(2) 6_566 5_556 ?
O1 Na1 O2 91.74(18) 1_556 9_666 ?
O2 Na1 O2 119.91(2) 7_566 9_666 ?
O2 Na1 O2 52.2(2) 6_566 9_666 ?
O2 Na1 O2 171.5(3) 5_556 9_666 ?
O1 Na1 O2 91.74(18) 1_556 8_556 ?
O2 Na1 O2 119.91(2) 7_566 8_556 ?
O2 Na1 O2 171.5(3) 6_566 8_556 ?
O2 Na1 O2 67.7(2) 5_556 8_556 ?
O2 Na1 O2 119.91(2) 9_666 8_556 ?
O1 Na1 O2 91.74(18) 1_556 4_666 ?
O2 Na1 O2 171.5(3) 7_566 4_666 ?
O2 Na1 O2 119.91(2) 6_566 4_666 ?
O2 Na1 O2 119.91(2) 5_556 4_666 ?
O2 Na1 O2 67.7(2) 9_666 4_666 ?
O2 Na1 O2 52.2(2) 8_556 4_666 ?
O1 Na1 P1 81.85(11) 1_556 7_666 ?
O2 Na1 P1 145.68(13) 7_566 7_666 ?
O2 Na1 P1 145.68(13) 6_566 7_666 ?
O2 Na1 P1 94.07(12) 5_556 7_666 ?
O2 Na1 P1 94.07(12) 9_666 7_666 ?
O2 Na1 P1 27.88(12) 8_556 7_666 ?
O2 Na1 P1 27.88(12) 4_666 7_666 ?
O1 Na1 P1 81.85(11) 1_556 7_676 ?
O2 Na1 P1 94.07(12) 7_566 7_676 ?
O2 Na1 P1 27.88(12) 6_566 7_676 ?
O2 Na1 P1 145.68(13) 5_556 7_676 ?
O2 Na1 P1 27.88(12) 9_666 7_676 ?
O2 Na1 P1 145.68(13) 8_556 7_676 ?
O2 Na1 P1 94.07(12) 4_666 7_676 ?
P1 Na1 P1 118.02(5) 7_666 7_676 ?
O1 Na1 P1 81.85(11) 1_556 7_566 ?
O2 Na1 P1 27.88(12) 7_566 7_566 ?
O2 Na1 P1 94.07(12) 6_566 7_566 ?
O2 Na1 P1 27.88(12) 5_556 7_566 ?
O2 Na1 P1 145.68(13) 9_666 7_566 ?
O2 Na1 P1 94.07(12) 8_556 7_566 ?
O2 Na1 P1 145.68(13) 4_666 7_566 ?
P1 Na1 P1 118.02(5) 7_666 7_566 ?
P1 Na1 P1 118.02(5) 7_676 7_566 ?
O1 Na1 Ca1 116.11(8) 1_556 1_565 ?
O2 Na1 Ca1 40.66(12) 7_566 1_565 ?
O2 Na1 Ca1 40.66(12) 6_566 1_565 ?
O2 Na1 Ca1 85.77(13) 5_556 1_565 ?
O2 Na1 Ca1 85.77(13) 9_666 1_565 ?
O2 Na1 Ca1 142.4(2) 8_556 1_565 ?
O2 Na1 Ca1 142.4(2) 4_666 1_565 ?
P1 Na1 Ca1 162.04(18) 7_666 1_565 ?
P1 Na1 Ca1 67.54(4) 7_676 1_565 ?
P1 Na1 Ca1 67.54(4) 7_566 1_565 ?
O1 Na1 Ca1 116.11(8) 1_556 . ?
O2 Na1 Ca1 85.77(14) 7_566 . ?
O2 Na1 Ca1 142.4(2) 6_566 . ?
O2 Na1 Ca1 40.66(12) 5_556 . ?
O2 Na1 Ca1 142.4(2) 9_666 . ?
O2 Na1 Ca1 40.66(12) 8_556 . ?
O2 Na1 Ca1 85.77(14) 4_666 . ?
P1 Na1 Ca1 67.54(4) 7_666 . ?
P1 Na1 Ca1 162.04(18) 7_676 . ?
P1 Na1 Ca1 67.54(4) 7_566 . ?
Ca1 Na1 Ca1 102.09(10) 1_565 . ?
O2 Ca1 O2 96.51(17) . 8_556 ?
O2 Ca1 O2 83.49(17) . 2 ?
O2 Ca1 O2 180.0 8_556 2 ?
O2 Ca1 O2 70.9(2) . 12 ?
O2 Ca1 O2 163.1(2) 8_556 12 ?
O2 Ca1 O2 16.9(2) 2 12 ?
O2 Ca1 O2 109.1(2) . 6_556 ?
O2 Ca1 O2 16.9(2) 8_556 6_556 ?
O2 Ca1 O2 163.1(2) 2 6_556 ?
O2 Ca1 O2 180.0 12 6_556 ?
O2 Ca1 O2 93.3(2) . 11 ?
O2 Ca1 O2 109.1(2) 8_556 11 ?
O2 Ca1 O2 70.9(2) 2 11 ?
O2 Ca1 O2 83.49(17) 12 11 ?
O2 Ca1 O2 96.51(17) 6_556 11 ?
O2 Ca1 O2 86.7(2) . 5_556 ?
O2 Ca1 O2 70.9(2) 8_556 5_556 ?
O2 Ca1 O2 109.1(2) 2 5_556 ?
O2 Ca1 O2 96.51(17) 12 5_556 ?
O2 Ca1 O2 83.49(17) 6_556 5_556 ?
O2 Ca1 O2 180.00(15) 11 5_556 ?
O2 Ca1 O2 96.51(17) . 9_556 ?
O2 Ca1 O2 83.49(17) 8_556 9_556 ?
O2 Ca1 O2 96.51(17) 2 9_556 ?
O2 Ca1 O2 86.7(2) 12 9_556 ?
O2 Ca1 O2 93.3(2) 6_556 9_556 ?
O2 Ca1 O2 163.1(2) 11 9_556 ?
O2 Ca1 O2 16.9(2) 5_556 9_556 ?
O2 Ca1 O2 83.49(17) . 3 ?
O2 Ca1 O2 96.51(17) 8_556 3 ?
O2 Ca1 O2 83.49(17) 2 3 ?
O2 Ca1 O2 93.3(2) 12 3 ?
O2 Ca1 O2 86.7(2) 6_556 3 ?
O2 Ca1 O2 16.9(2) 11 3 ?
O2 Ca1 O2 163.1(2) 5_556 3 ?
O2 Ca1 O2 180.0 9_556 3 ?
O2 Ca1 O2 16.9(2) . 10 ?
O2 Ca1 O2 86.7(2) 8_556 10 ?
O2 Ca1 O2 93.3(2) 2 10 ?
O2 Ca1 O2 83.49(17) 12 10 ?
O2 Ca1 O2 96.51(17) 6_556 10 ?
O2 Ca1 O2 83.49(17) 11 10 ?
O2 Ca1 O2 96.51(17) 5_556 10 ?
O2 Ca1 O2 109.1(2) 9_556 10 ?
O2 Ca1 O2 70.9(2) 3 10 ?
O2 Ca1 O2 163.1(2) . 4_556 ?
O2 Ca1 O2 93.3(2) 8_556 4_556 ?
O2 Ca1 O2 86.7(2) 2 4_556 ?
O2 Ca1 O2 96.51(17) 12 4_556 ?
O2 Ca1 O2 83.49(17) 6_556 4_556 ?
O2 Ca1 O2 96.51(17) 11 4_556 ?
O2 Ca1 O2 83.49(17) 5_556 4_556 ?
O2 Ca1 O2 70.9(2) 9_556 4_556 ?
O2 Ca1 O2 109.1(2) 3 4_556 ?
O2 Ca1 O2 180.0(2) 10 4_556 ?
O2 Ca1 O2 180.0(2) . 7_556 ?
O2 Ca1 O2 83.49(17) 8_556 7_556 ?
O2 Ca1 O2 96.51(17) 2 7_556 ?
O2 Ca1 O2 109.1(2) 12 7_556 ?
O2 Ca1 O2 70.9(2) 6_556 7_556 ?
O2 Ca1 O2 86.7(2) 11 7_556 ?
O2 Ca1 O2 93.3(2) 5_556 7_556 ?
O2 Ca1 O2 83.49(17) 9_556 7_556 ?
O2 Ca1 O2 96.51(17) 3 7_556 ?
O2 Ca1 O2 163.1(2) 10 7_556 ?
O2 Ca1 O2 16.9(2) 4_556 7_556 ?
O2 Ba1 O2 13.70(17) . 10 ?
O2 Ba1 O2 166.30(17) . 4 ?
O2 Ba1 O2 180.00(10) 10 4 ?
O2 Ba1 O2 180.0 . 7 ?
O2 Ba1 O2 166.30(17) 10 7 ?
O2 Ba1 O2 13.70(17) 4 7 ?
O2 Ba1 O2 114.59(15) . 9 ?
O2 Ba1 O2 123.84(18) 10 9 ?
O2 Ba1 O2 56.16(18) 4 9 ?
O2 Ba1 O2 65.41(15) 7 9 ?
O2 Ba1 O2 65.41(15) . 3 ?
O2 Ba1 O2 56.16(18) 10 3 ?
O2 Ba1 O2 123.84(18) 4 3 ?
O2 Ba1 O2 114.59(15) 7 3 ?
O2 Ba1 O2 180.0(3) 9 3 ?
O2 Ba1 O2 72.32(18) . 11 ?
O2 Ba1 O2 65.41(15) 10 11 ?
O2 Ba1 O2 114.59(15) 4 11 ?
O2 Ba1 O2 107.68(18) 7 11 ?
O2 Ba1 O2 166.30(17) 9 11 ?
O2 Ba1 O2 13.70(17) 3 11 ?
O2 Ba1 O2 107.68(18) . 5 ?
O2 Ba1 O2 114.59(15) 10 5 ?
O2 Ba1 O2 65.41(15) 4 5 ?
O2 Ba1 O2 72.32(18) 7 5 ?
O2 Ba1 O2 13.70(17) 9 5 ?
O2 Ba1 O2 166.30(17) 3 5 ?
O2 Ba1 O2 180.0 11 5 ?
O2 Ba1 O2 56.16(18) . 12 ?
O2 Ba1 O2 65.41(15) 10 12 ?
O2 Ba1 O2 114.59(15) 4 12 ?
O2 Ba1 O2 123.84(18) 7 12 ?
O2 Ba1 O2 107.68(18) 9 12 ?
O2 Ba1 O2 72.32(18) 3 12 ?
O2 Ba1 O2 65.41(15) 11 12 ?
O2 Ba1 O2 114.59(15) 5 12 ?
O2 Ba1 O2 123.84(18) . 6 ?
O2 Ba1 O2 114.59(15) 10 6 ?
O2 Ba1 O2 65.41(15) 4 6 ?
O2 Ba1 O2 56.16(18) 7 6 ?
O2 Ba1 O2 72.32(18) 9 6 ?
O2 Ba1 O2 107.68(18) 3 6 ?
O2 Ba1 O2 114.59(15) 11 6 ?
O2 Ba1 O2 65.41(15) 5 6 ?
O2 Ba1 O2 180.0 12 6 ?
O2 Ba1 O2 114.59(15) . 8 ?
O2 Ba1 O2 107.68(18) 10 8 ?
O2 Ba1 O2 72.32(18) 4 8 ?
O2 Ba1 O2 65.41(15) 7 8 ?
O2 Ba1 O2 65.41(15) 9 8 ?
O2 Ba1 O2 114.59(15) 3 8 ?
O2 Ba1 O2 123.84(18) 11 8 ?
O2 Ba1 O2 56.16(18) 5 8 ?
O2 Ba1 O2 166.30(17) 12 8 ?
O2 Ba1 O2 13.70(17) 6 8 ?
O2 Ba1 O2 65.41(15) . 2 ?
O2 Ba1 O2 72.32(18) 10 2 ?
O2 Ba1 O2 107.68(18) 4 2 ?
O2 Ba1 O2 114.59(15) 7 2 ?
O2 Ba1 O2 114.59(15) 9 2 ?
O2 Ba1 O2 65.41(15) 3 2 ?
O2 Ba1 O2 56.16(18) 11 2 ?
O2 Ba1 O2 123.84(18) 5 2 ?
O2 Ba1 O2 13.70(17) 12 2 ?
O2 Ba1 O2 166.30(17) 6 2 ?
O2 Ba1 O2 180.0(2) 8 2 ?
O1 P1 O2 109.83(18) . 3_565 ?
O1 P1 O2 109.83(18) . 11_565 ?
O2 P1 O2 25.3(3) 3_565 11_565 ?
O1 P1 O2 109.83(18) . 12_665 ?
O2 P1 O2 86.1(3) 3_565 12_665 ?
O2 P1 O2 109.11(19) 11_565 12_665 ?
O1 P1 O2 109.83(18) . 2_665 ?
O2 P1 O2 109.11(19) 3_565 2_665 ?
O2 P1 O2 128.8(3) 11_565 2_665 ?
O2 P1 O2 25.3(3) 12_665 2_665 ?
O1 P1 O2 109.83(18) . 10 ?
O2 P1 O2 128.8(3) 3_565 10 ?
O2 P1 O2 109.11(19) 11_565 10 ?
O2 P1 O2 109.11(19) 12_665 10 ?
O2 P1 O2 86.1(3) 2_665 10 ?
O1 P1 O2 109.83(18) . . ?
O2 P1 O2 109.11(19) 3_565 . ?
O2 P1 O2 86.1(3) 11_565 . ?
O2 P1 O2 128.8(3) 12_665 . ?
O2 P1 O2 109.11(19) 2_665 . ?
O2 P1 O2 25.3(3) 10 . ?
O1 P1 Na1 98.15(11) . 7_666 ?
O2 P1 Na1 149.0(2) 3_565 7_666 ?
O2 P1 Na1 149.0(2) 11_565 7_666 ?
O2 P1 Na1 71.74(16) 12_665 7_666 ?
O2 P1 Na1 46.48(16) 2_665 7_666 ?
O2 P1 Na1 46.48(16) 10 7_666 ?
O2 P1 Na1 71.74(16) . 7_666 ?
O1 P1 Na1 98.15(11) . 7_676 ?
O2 P1 Na1 46.48(16) 3_565 7_676 ?
O2 P1 Na1 71.74(16) 11_565 7_676 ?
O2 P1 Na1 46.48(16) 12_665 7_676 ?
O2 P1 Na1 71.74(16) 2_665 7_676 ?
O2 P1 Na1 149.0(2) 10 7_676 ?
O2 P1 Na1 149.0(2) . 7_676 ?
Na1 P1 Na1 118.02(5) 7_666 7_676 ?
O1 P1 Na1 98.15(11) . 7_566 ?
O2 P1 Na1 71.74(16) 3_565 7_566 ?
O2 P1 Na1 46.48(16) 11_565 7_566 ?
O2 P1 Na1 149.0(2) 12_665 7_566 ?
O2 P1 Na1 149.0(2) 2_665 7_566 ?
O2 P1 Na1 71.74(16) 10 7_566 ?
O2 P1 Na1 46.48(16) . 7_566 ?
Na1 P1 Na1 118.02(5) 7_666 7_566 ?
Na1 P1 Na1 118.02(5) 7_676 7_566 ?
O1 P1 Ba1 61.76(4) . 1_565 ?
O2 P1 Ba1 49.79(17) 3_565 1_565 ?
O2 P1 Ba1 49.79(17) 11_565 1_565 ?
O2 P1 Ba1 113.36(15) 12_665 1_565 ?
O2 P1 Ba1 136.93(16) 2_665 1_565 ?
O2 P1 Ba1 136.93(16) 10 1_565 ?
O2 P1 Ba1 113.36(16) . 1_565 ?
Na1 P1 Ba1 159.92(13) 7_666 1_565 ?
Na1 P1 Ba1 68.35(6) 7_676 1_565 ?
Na1 P1 Ba1 68.35(6) 7_566 1_565 ?
O1 P1 Ba1 61.76(4) . . ?
O2 P1 Ba1 136.93(17) 3_565 . ?
O2 P1 Ba1 113.36(16) 11_565 . ?
O2 P1 Ba1 136.93(16) 12_665 . ?
O2 P1 Ba1 113.36(15) 2_665 . ?
O2 P1 Ba1 49.79(17) 10 . ?
O2 P1 Ba1 49.79(17) . . ?
Na1 P1 Ba1 68.35(6) 7_666 . ?
Na1 P1 Ba1 159.92(13) 7_676 . ?
Na1 P1 Ba1 68.35(6) 7_566 . ?
Ba1 P1 Ba1 99.45(5) 1_565 . ?
P1 O1 Na1 180.0 . 1_554 ?
P1 O1 Ba1 93.11(16) . 1_565 ?
Na1 O1 Ba1 86.89(16) 1_554 1_565 ?
P1 O1 Ba1 93.11(16) . . ?
Na1 O1 Ba1 86.89(16) 1_554 . ?
Ba1 O1 Ba1 119.71(3) 1_565 . ?
P1 O1 Ba1 93.11(16) . 1_665 ?
Na1 O1 Ba1 86.89(16) 1_554 1_665 ?
Ba1 O1 Ba1 119.71(3) 1_565 1_665 ?
Ba1 O1 Ba1 119.71(3) . 1_665 ?
O2 O2 P1 77.35(16) 10 . ?
O2 O2 Ca1 81.55(10) 10 . ?
P1 O2 Ca1 151.1(3) . . ?
O2 O2 Na1 175.77(13) 10 7_566 ?
P1 O2 Na1 105.6(2) . 7_566 ?
Ca1 O2 Na1 96.62(19) . 7_566 ?
O2 O2 Ba1 83.15(8) 10 . ?
P1 O2 Ba1 105.6(2) . . ?
Ca1 O2 Ba1 91.15(16) . . ?
Na1 O2 Ba1 93.10(18) 7_566 . ?
 

_shelxl_version_number 2014-3



