#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002415
loop_
_publ_author_name
'Pramana, Stevin S.'
'White, T. J.'
'Schreyer, Martin K.'
'Ferraris, Cristiano'
'Slater, Peter R.'
'Orera, Alodia'
'Bastow, T. J.'
'Mangold, Stefan'
'Doyle, Stephen'
'Liu, Tao'
'Fajar, Andika'
'Srinivasan, Madhavi'
'Baikie, Tom'
_publ_section_title
;
 Pseudomorphic 2A→ 2M→ 2H phase transitions in
 lanthanum strontium germanate electrolyte apatites
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8280
_journal_page_last               8291
_journal_paper_doi               10.1039/b907704a
_journal_year                    2009
_chemical_formula_sum            'Ge6 La9.92 O26.88'
_chemical_formula_weight         2244.644
_chemical_name_common            'Germanate electrolyte Apatite'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.81(1)
_cell_angle_beta                 88.63(1)
_cell_angle_gamma                120.54(1)
_cell_formula_units_Z            1
_cell_length_a                   9.9322(6)
_cell_length_b                   9.9171(5)
_cell_length_c                   7.3030(3)
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300
_cell_volume                     619.37(8)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       local
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_source_type              'ANKA beamline PDIFF'
_exptl_absorpt_coefficient_mu    937.17
_exptl_crystal_density_diffrn    6.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.3
_pd_meas_2theta_range_max        108.200
_pd_meas_2theta_range_min        8.000
_pd_meas_number_of_points        16701
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_max        108.2
_pd_proc_2theta_range_min        8
_pd_proc_ls_prof_R_factor        0.0900
_pd_proc_ls_prof_wR_expected     0.0597
_pd_proc_ls_prof_wR_factor       0.1210
_pd_proc_wavelength              1.307
_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0343
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b907704a.txt
_cod_data_source_block           La9.92Ge6O26.88
_cod_original_cell_volume        619.35
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7002415
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La3+ 2 i 0.3423(3) 0.6413(3) 0.0038(3) 0.98(1) 0.54(3)
La2 La3+ 2 i 0.3055(3) 0.6654(3) 0.5005(4) 0.98(1) 0.54(3)
La3 La3+ 2 i 0.2293(3) 0.9894(3) 0.2488(3) 1 0.88(5)
La4 La3+ 2 i 0.0073(3) 0.2509(3) 0.2642(3) 1 1.15(5)
La5 La3+ 2 i 0.7738(3) 0.7897(3) 0.2287(3) 1 1.19(5)
Ge1 Ge4+ 2 i 0.3997(6) 0.3754(5) 0.2755(6) 1 0.8(1)
Ge2 Ge4+ 2 i 0.6195(6) 0.0243(6) 0.2477(6) 1 0.8(1)
Ge3 Ge4+ 2 i 0.988(2) 0.560(2) 0.239(3) 0.5 1.8(5)
Ge3a Ge4+ 2 i 0.957(2) 0.598(2) 0.252(2) 0.5 0.5(3)
O1 O2- 2 i 0.293 0.465 0.281 1 0.8(1)
O2 O2- 2 i 0.502 0.818 0.258 1 0.8(1)
O3 O2- 2 i 0.212 0.701 0.207 0.5 0.8(1)
O3a O2- 2 i 0.149 0.665 0.202 0.5 0.8(1)
O4 O2- 2 i 0.615 0.484 0.295 1 0.8(1)
O5 O2- 2 i 0.529 0.135 0.231 1 0.8(1)
O6 O2- 2 i 0.882 0.389 0.201 0.5 0.8(1)
O6a O2- 2 i 0.824 0.388 0.240 0.5 0.8(1)
O7 O2- 2 i 0.362 0.278 0.060 1 0.8(1)
O8 O2- 2 i 0.769 0.052 0.094 1 0.8(1)
O9 O2- 2 i 0.885 0.637 0.069 0.5 0.8(1)
O9a O2- 2 i 0.914 0.661 0.020 0.5 0.8(1)
O10 O2- 2 i 0.676 0.778 0.549 1 0.8(1)
O11 O2- 2 i 0.252 0.901 0.558 1 0.8(1)
O12 O2- 2 i 0.068 0.300 0.577 0.5 0.8(1)
O12a O2- 2 i 0.017 0.204 0.615 0.5 0.8(1)
O13 O2- 2 i 0.004 0.020 0.237 1 0.8(1)
O14 O2- 2 i 0.028 0.477 0.511 0.25 0.8(1)
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Ge4+ 4
O2- -2
