# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K7.69Cu2.94Ge43.06
_audit_block_doi                 10.5517/cc1j122q
_database_code_depnum_ccdc_archive 'CCDC 1401202'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;


#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'Cu2.94 Ge43.06 K7.69 '
_chemical_formula_Moiety         'Cu2.94 Ge43.06, 0.237(K24), 2(K)'
_chemical_formula_weight         3614.02
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 7.69 .365 1.066 International_Tables_Vol_IV_Table_2.3.1
CU Cu 2.92 -2.019 .589 International_Tables_Vol_IV_Table_2.3.1
GE Ge 43.08 -1.163 .886 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' 1/2+y, 1/2+x, 1/2+z'
' 1/2+x, 1/2+z, 1/2+y'
' 1/2+z, 1/2+y, 1/2+x'
' 1/2+y, 1/2+x, 1/2-z'
' 1/2+x, 1/2+z, 1/2-y'
' 1/2+z, 1/2+y, 1/2-x'
' 1/2+y, 1/2-x, 1/2+z'
' 1/2+x, 1/2-z, 1/2+y'
' 1/2+z, 1/2-y, 1/2+x'
' 1/2+y, 1/2-x, 1/2-z'
' 1/2+x, 1/2-z, 1/2-y'
' 1/2+z, 1/2-y, 1/2-x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
' 1/2-y, 1/2-x, 1/2-z'
' 1/2-x, 1/2-z, 1/2-y'
' 1/2-z, 1/2-y, 1/2-x'
' 1/2-y, 1/2-x, 1/2+z'
' 1/2-x, 1/2-z, 1/2+y'
' 1/2-z, 1/2-y, 1/2+x'
' 1/2-y, 1/2+x, 1/2-z'
' 1/2-x, 1/2+z, 1/2-y'
' 1/2-z, 1/2+y, 1/2-x'
' 1/2-y, 1/2+x, 1/2+z'
' 1/2-x, 1/2+z, 1/2+y'
' 1/2-z, 1/2+y, 1/2+x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 n'
_symmetry_space_group_name_Hall  ' -P 4n 2 3 '

_cell_length_a                   10.70783(3)
_cell_length_b                   10.70783(3)
_cell_length_c                   10.70783(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1227.735(10)
_cell_formula_units_Z            1


#------------------ CRYSTAL INFORMATION -------------------------------------#
_pd_spec_size_axial              0.025 # mm
_pd_spec_size_equat              0.025 # mm
_pd_spec_size_thick              0.025 # mm

_pd_spec_mounting                film
_pd_char_particle_morphology     powder
_pd_char_colour                  grey

#_pd_prep_conditions               ?
#_pd_prep_cool_rate                ? # K/min
#_pd_prep_pressure                 ? # kPa
#_pd_prep_temperature              ? # K

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.888
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1609.3
_exptl_absorpt_coefficient_mu    35.921

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      50.4

_diffrn_ambient_temperature      295.0
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?
_diffrn_measurement_device       'Huber Image Plate Camera G670'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector                 .
_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_wavelength
1.5418
_diffrn_radiation_wavelength_wt  1.0
_diffrn_radiation_type           CuK\a~1~


_diffrn_reflns_number            130

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.5
_diffrn_reflns_theta_max         50.4


#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       .
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
#Pecharsky, V.K., Baumgartner, B., Wolfel, E.
#(1993) Materials Science Forum, v.133-136, 335-340

#------------------ REFINEMENT INFORMATION ----------------------------------#

# Use this field to give any special details about
# about the processing of the powder pattern
_pd_proc_ls_special_details      
; ?
;

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_pref_orient_corr     .
_pd_proc_ls_prof_R_factor        0.0578
_pd_proc_ls_prof_wR_factor       0.0933
_pd_proc_ls_prof_wR_expected     0.0237
_refine_ls_R_factor_all          0.0933
_refine_ls_R_Fsqd_factor         0.0334
_refine_ls_R_I_factor            0.0578
_refine_ls_goodness_of_fit_all   1.135(3)
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     .
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         130
_refine_ls_number_parameters     .
_refine_ls_number_restraints     .
_refine_ls_number_constraints    .
_refine_ls_restrained_S_all      .
_refine_ls_restrained_S_obs      .
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0

_refine_diff_density_max         .
_refine_diff_density_min         .

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
K1 K 0 0 0 Biso 0.277(2) 2 1.0
K2 K 0.2598(6) 0.4723(4) 0 Biso 0.341(2) 24 0.237(1)
Ge1 GE 0.25 0 0.5 Biso 1.330(2) 6 0.51(1)
Cu1 CU 0.25 0 0.5 Biso 1.330(2) 6 0.49(1)
Ge2 GE 0.18308(4) 0.18308 0.18308 Biso 0.933(2) 16 1.0
Ge3 GE 0 0.31124(5) 0.11862(5) Biso 0.956(2) 24 1.0
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
K1 Ge2 3.3955(5) . yes
K1 Ge3 3.5667(6) . yes
K2 Ge3 3.413(5) 20_554 yes
K2 Ge1 3.504(5) 2_555 yes
K2 Ge3 3.511(5) . yes
K2 Ge3 3.627(5) 14_554 yes
K2 Ge2 3.757(4) . yes
K2 Ge3 3.827(4) 3_555 yes
K2 Ge2 3.829(2) 37_555 yes
K2 Ge3 3.837(5) 25_565 yes
K2 Ge1 3.872(5) 3_555 yes
K2 Ge1 3.931(5) 13_554 yes
K2 Ge2 4.121(2) 43_555 yes
K2 Ge3 4.165(1) 37_555 yes
K2 Ge2 4.258(4) 31_565 yes
K2 Ge3 4.414(4) 33_565 yes
Ge1 Ge3 2.4625(6) 2_555 yes
Ge2 Ge2 2.4822(7) 37_555 yes
Ge2 Ge3 2.4906(6) . yes
Ge3 Ge3 2.5404(8) 4_555 yes
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
_geom_angle_publ_flag
Ge3 Ge1 Ge3 110.32(2) 2_555 . 5_556 yes
Ge3 Ge1 Ge3 109.05(2) 2_555 . 39_555 yes
Ge3 Ge1 Ge3 109.05(2) 2_555 . 45_545 yes
Ge3 Ge1 Ge3 109.05(2) 5_556 . 39_555 yes
Ge3 Ge1 Ge3 109.05(2) 5_556 . 45_545 yes
Ge3 Ge1 Ge3 110.32(2) 39_555 . 45_545 yes
Ge2 Ge2 Ge3 107.24(3) 37_555 . . yes
Ge2 Ge2 Ge3 107.24(3) 37_555 . 2_555 yes
Ge2 Ge2 Ge3 107.24(3) 37_555 . 3_555 yes
Ge3 Ge2 Ge3 111.61(3) . . 2_555 yes
Ge3 Ge2 Ge3 111.61(3) . . 3_555 yes
Ge3 Ge2 Ge3 111.61(3) 2_555 . 3_555 yes
Ge1 Ge3 Ge2 107.10(2) 3_555 . . yes
Ge1 Ge3 Ge2 107.10(2) 3_555 . 7_555 yes
Ge1 Ge3 Ge3 124.84(3) 3_555 . 4_555 yes
Ge2 Ge3 Ge2 103.83(3) . . 7_555 yes
Ge2 Ge3 Ge3 106.09(3) . . 4_555 yes
Ge2 Ge3 Ge3 106.09(3) 7_555 . 4_555 yes

_chemical_name_systematic        'Potassium Copper Germanium'
_exptl_crystal_colour            grey
_exptl_crystal_description       block
_exptl_crystal_preparation       'thermoelectric properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb8Ag2.79Ge43.21
_audit_block_doi                 10.5517/cc1j123r
_database_code_depnum_ccdc_archive 'CCDC 1401203'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;



#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'Ag2.79 Ge43.21 Rb8'
_chemical_formula_Moiety         'Ag2.79 Ge43.21, 8(Rb)'
_chemical_formula_weight         4122.20
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb 8.00 .000 1.610 International_Tables_Vol_IV_Table_2.3.1
Ag Ag 2.79 .032 4.286 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 43.21 .032 .887 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' 1/2+y, 1/2+x, 1/2+z'
' 1/2+x, 1/2+z, 1/2+y'
' 1/2+z, 1/2+y, 1/2+x'
' 1/2+y, 1/2+x, 1/2-z'
' 1/2+x, 1/2+z, 1/2-y'
' 1/2+z, 1/2+y, 1/2-x'
' 1/2+y, 1/2-x, 1/2+z'
' 1/2+x, 1/2-z, 1/2+y'
' 1/2+z, 1/2-y, 1/2+x'
' 1/2+y, 1/2-x, 1/2-z'
' 1/2+x, 1/2-z, 1/2-y'
' 1/2+z, 1/2-y, 1/2-x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
' 1/2-y, 1/2-x, 1/2-z'
' 1/2-x, 1/2-z, 1/2-y'
' 1/2-z, 1/2-y, 1/2-x'
' 1/2-y, 1/2-x, 1/2+z'
' 1/2-x, 1/2-z, 1/2+y'
' 1/2-z, 1/2-y, 1/2+x'
' 1/2-y, 1/2+x, 1/2-z'
' 1/2-x, 1/2+z, 1/2-y'
' 1/2-z, 1/2+y, 1/2-x'
' 1/2-y, 1/2+x, 1/2+z'
' 1/2-x, 1/2+z, 1/2+y'
' 1/2-z, 1/2+y, 1/2+x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 n'
_symmetry_space_group_name_Hall  ' -P 4n 2 3 '

_cell_length_a                   10.84493(3)
_cell_length_b                   10.84493(3)
_cell_length_c                   10.84493(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1275.50(1)
_cell_formula_units_Z            1


#------------------ CRYSTAL INFORMATION -------------------------------------#

_pd_spec_size_axial              0.025 # mm
_pd_spec_size_equat              0.025 # mm
_pd_spec_size_thick              0.025 # mm

_pd_spec_mounting                film
_pd_char_particle_morphology     powder
_pd_char_colour                  grey

#_pd_prep_conditions               ?
#_pd_prep_cool_rate                ? # K/min
#_pd_prep_pressure                 ? # kPa
#_pd_prep_temperature              ? # K

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.367
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1809.8
_exptl_absorpt_coefficient_mu    45.384

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_diffrn_ambient_temperature      295.0
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?
_diffrn_measurement_device_type  'Huber Image Plate Camera G670'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector                 ? #'Ge solid state detector'
_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_wavelength
1.5418
_diffrn_radiation_wavelength_wt  .
_diffrn_radiation_type           CuK\a~1~
_diffrn_reflns_number            138
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.5
_diffrn_reflns_theta_max         50.4

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
#Pecharsky, V.K., Baumgartner, B., Wolfel, E.
#(1993) Materials Science Forum, v.133-136, 335-340

#------------------ REFINEMENT INFORMATION ----------------------------------#

# Use this field to give any special details about
# about the processing of the powder pattern
_pd_proc_ls_special_details      
; ?
;
# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0860
_pd_proc_ls_prof_wR_factor       0.1032
_pd_proc_ls_prof_wR_expected     0.0279
_refine_ls_R_factor_all          .
_refine_ls_R_Fsqd_factor         0.0540
_refine_ls_R_I_factor            0.0536
_refine_ls_goodness_of_fit_all   0.46724(1)
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     .
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         0
_refine_ls_number_parameters     0
_refine_ls_number_restraints     .
_refine_ls_number_constraints    .
_refine_ls_restrained_S_all      .
_refine_ls_restrained_S_obs      .
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0

_refine_diff_density_max         ?
_refine_diff_density_min         ?

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Rb1 Rb 0 0 0 Biso 1.105(2) 2 1.0
Rb2 Rb 0.25 0.5 0 Biso 2.142(2) 6 1.0
Ge1 Ge 0.25 0 0.5 Biso 1.495(2) 6 0.535(6)
Ag1 Ag 0.25 0 0.5 Biso 1.495(2) 6 0.465(6)
Ge2 Ge 0.18322(5) 0.18322 0.18322 Biso 0.984(2) 16 1.0
Ge3 Ge 0 0.30715(6) 0.11854(6) Biso 0.876(2) 24 1.0
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
Rb1 Ge2 3.4417(6) . yes
Rb1 Ge3 3.5705(7) . yes
Rb2 Ge3 3.6576(5) . yes
Rb2 Ge1 3.8343(1) 2_555 yes
Rb2 Ge2 4.0342(1) . yes
Rb2 Ge3 4.1830(7) 3_555 yes
Ge1 Ge3 2.5311(7) 2_555 yes
Ge2 Ge3 2.4993(7) . yes
Ge2 Ge2 2.5086(8) 37_555 yes
Ge3 Ge3 2.571(1) 4_555 yes
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
_geom_angle_publ_flag
Ge3 Ge1 Ge3 111.44(2) 2_555 . 5_556 yes
Ge3 Ge1 Ge3 108.50(2) 2_555 . 39_555 yes
Ge3 Ge1 Ge3 108.50(2) 2_555 . 45_545 yes
Ge3 Ge1 Ge3 108.50(2) 5_556 . 39_555 yes
Ge3 Ge1 Ge3 108.50(2) 5_556 . 45_545 yes
Ge3 Ge1 Ge3 111.44(2) 39_555 . 45_545 yes
Ge3 Ge2 Ge3 110.81(3) . . 2_555 yes
Ge3 Ge2 Ge3 110.81(3) . . 3_555 yes
Ge3 Ge2 Ge2 108.09(3) . . 37_555 yes
Ge3 Ge2 Ge3 110.81(3) 2_555 . 3_555 yes
Ge3 Ge2 Ge2 108.09(3) 2_555 . 37_555 yes
Ge3 Ge2 Ge2 108.09(3) 3_555 . 37_555 yes
Ge2 Ge3 Ge2 105.32(3) . . 7_555 yes
Ge2 Ge3 Ge1 106.63(3) . . 3_555 yes
Ge2 Ge3 Ge3 106.30(3) . . 4_555 yes
Ge2 Ge3 Ge1 106.63(3) 7_555 . 3_555 yes
Ge2 Ge3 Ge3 106.30(3) 7_555 . 4_555 yes
Ge1 Ge3 Ge3 124.28(3) 3_555 . 4_555 yes
