#------------------------------------------------------------------------------
#$Date: 2018-10-07 13:10:46 +0300 (Sun, 07 Oct 2018) $
#$Revision: 211347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104542.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_8104542
loop_
_publ_author_name
'Auer, Henry'
'Weber, Sebastian'
'Hansen, Thomas Christian'
'Többens, Daniel Maria'
'Kohlmann, Holger'
_publ_section_title
;
 Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in
 situ diffraction
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - Crystalline Materials'
_journal_page_first              399
_journal_paper_doi               10.1515/zkri-2017-2142
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'Ba D0.49 Ge'
_chemical_formula_weight         210.92
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1951(15)
_cell_length_b                   4.2145(2)
_cell_length_c                   9.9155(7)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    502(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3.5
_cell_volume                     551.41(8)
_computing_structure_refinement  'TOPAS 5'
_diffrn_ambient_temperature      502(2)
_diffrn_measurement_device_type  'ILL D20 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.868189
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wavelength neutron diffractometer'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_proc_info_excluded_regions
'2theta 80 to 87 due to cell reflection, 123.7-124.5 due to detector failure'
_pd_proc_ls_prof_R_factor        0.043
_pd_proc_ls_prof_wR_expected     0.023
_pd_proc_ls_prof_wR_factor       0.059
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_R_I_factor            0.058
_refine_ls_shift/su_max          0.001
_cod_data_source_file            b-BaGeD0.5_A_W06_Topas.cif
_cod_data_source_block           alpha-BaGeDx
_cod_original_cell_volume        551.42(8)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        Ba1D0.49Ge1
_cod_database_code               8104542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z '
'-x, -y, -z '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 4 0.1050(7) 0.25 0.1471(13) 1 0.86(17)
Ba2 Ba 4 0.1040(9) 0.25 0.6095(17) 1 0.86(17)
Ge1 Ge 4 0.3287(6) 0.25 0.3893(9) 1 1.77(15)
Ge2 Ge 4 0.2820(6) 0.25 0.8758(10) 1 1.77(15)
D1 D 4 0.0031(7) 0.25 0.3768(11) 0.926(13) 0.7(3)
D2 D 4 0.5031(7) 0.75 0.3768(11) 0.051(10) 0.7(3)
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ba 0.5070 V.F._Sears_Neutron_News_3_26_(1992)
Ge 0.8185 V.F._Sears_Neutron_News_3_26_(1992)
D 0.6671 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic
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_2
_geom_angle_site_symmetry_3
D2 Ba1 D2 114.1(5) 7_455 1_555 7_465
D1 Ba1 D2 79.0(4) 1_555 1_555 7_455
D1 Ba1 D2 79.0(4) 1_555 1_555 7_465
D2 Ba1 D1 121.4(3) 3_564 1_555 1_555
D2 Ba1 D2 70.4(4) 3_564 1_555 7_455
D2 Ba1 D2 70.4(4) 3_564 1_555 7_465
D1 Ba2 D1 112.1(6) 2_546 1_555 2_556
D1 Ba2 D1 76.6(4) 1_555 1_555 2_546
D1 Ba2 D1 76.6(4) 1_555 1_555 2_556
D2 Ba2 D1 122.0(4) 3_565 1_555 1_555
D2 Ba2 D1 72.0(5) 3_565 1_555 2_546
D2 Ba2 D1 72.0(5) 3_565 1_555 2_556
Ge2 Ge1 Ge2 110.3(4) 3_554 1_555 3_564
D2 Ge1 Ge2 82.15(19) 1_545 1_555 3_554
D2 Ge1 Ge2 166.2(3) 1_545 1_555 3_564
D2 Ge1 D2 84.9(3) 1_555 1_555 1_545
D2 Ge1 Ge2 166.2(3) 1_555 1_555 3_554
D2 Ge1 Ge2 82.15(19) 1_555 1_555 3_564
Ge1 Ge2 Ge1 110.3(4) 3_555 1_555 3_565
Ba2 D1 Ba2 112.1(6) 2_546 1_555 2_556
Ba1 D1 Ba2 109.2(5) 1_555 1_555 2_546
Ba1 D1 Ba2 109.2(5) 1_555 1_555 2_556
Ba2 D1 Ba1 119.5(5) 1_555 1_555 1_555
Ba2 D1 Ba2 103.4(4) 1_555 1_555 2_546
Ba2 D1 Ba2 103.4(4) 1_555 1_555 2_556
Ba1 D2 Ba1 114.1(5) 7_565 1_555 7_555
Ba2 D2 Ba1 99.7(4) 3_564 1_555 7_565
Ba2 D2 Ba1 99.7(4) 3_564 1_555 7_555
Ba1 D2 Ba2 123.9(4) 3_565 1_555 3_564
Ba1 D2 Ba1 109.6(4) 3_565 1_555 7_565
Ba1 D2 Ba1 109.6(4) 3_565 1_555 7_555
Ge1 D2 Ba1 67.6(3) 1_565 1_555 3_565
Ge1 D2 Ba2 71.8(3) 1_565 1_555 3_564
Ge1 D2 Ba1 80.3(2) 1_565 1_555 7_565
Ge1 D2 Ba1 164.7(4) 1_565 1_555 7_555
Ge1 D2 Ge1 84.9(3) 1_555 1_555 1_565
Ge1 D2 Ba1 67.6(3) 1_555 1_555 3_565
Ge1 D2 Ba2 71.8(3) 1_555 1_555 3_564
Ge1 D2 Ba1 164.7(4) 1_555 1_555 7_565
Ge1 D2 Ba1 80.3(2) 1_555 1_555 7_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 D2 2.511(7) 1_555 7_465
Ba1 D2 2.511(7) 1_555 7_455
Ba1 D1 2.644(16) 1_555 1_555
Ba1 D2 3.037(16) 1_555 3_564
Ba2 D1 2.541(9) 1_555 2_556
Ba2 D1 2.541(9) 1_555 2_546
Ba2 D1 2.664(19) 1_555 1_555
Ba2 D2 3.003(19) 1_555 3_565
Ge1 Ge2 2.568(7) 1_555 3_564
Ge1 Ge2 2.568(7) 1_555 3_554
Ge1 D2 3.123(10) 1_555 1_545
Ge1 D2 3.123(10) 1_555 1_555
Ge2 Ge1 2.568(7) 1_555 3_565
Ge2 Ge1 2.568(7) 1_555 3_555
D1 Ba2 2.541(9) 1_555 2_556
D1 Ba2 2.541(9) 1_555 2_546
D1 Ba1 2.644(16) 1_555 1_555
D1 Ba2 2.664(19) 1_555 1_555
D2 Ba1 2.511(7) 1_555 7_555
D2 Ba1 2.511(7) 1_555 7_565
D2 Ba2 3.003(19) 1_555 3_564
D2 Ba1 3.037(16) 1_555 3_565
D2 Ge1 3.123(10) 1_555 1_565
D2 Ge1 3.123(10) 1_555 1_555
