#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/05/1540502.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_1540502
loop_
_publ_author_name
'Stoyko, Stanislav'
'Voss, Leonard'
'He, Hua'
'Bobev, Svilen'
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3
 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              433
_journal_paper_doi               10.3390/cryst5040433
_journal_volume                  5
_journal_year                    2015
_chemical_formula_structural     'Ba3 Al As3'
_chemical_formula_sum            'Al As3 Ba3'
_chemical_formula_weight         663.76
_chemical_name_common            'Barium aluminium arsenide (3/1/3)'
_chemical_name_systematic        'Barium aluminium arsenide (3/1/3)'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.854(3)
_cell_length_b                   6.8636(9)
_cell_length_c                   13.2849(17)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      5.13
_cell_volume                     1810.3(4)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.792
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.000393(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                1031
_reflns_number_total             1151
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            Ba3AlAs3.cif
_cod_data_source_block           Ba3AlAs3
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               1540502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
Ba1 Ba 0.0000 0.17015(4) 0.34685(2) 0.01164(8) Uani 1 2 d S
Ba2 Ba 0.175633(10) 0.31318(3) 0.130138(16) 0.01155(7) Uani 1 1 d .
Al Al 0.08294(7) 0.0000 0.0000 0.0099(3) Uani 1 2 d S
As1 As 0.0000 0.20319(7) 0.09613(4) 0.01090(11) Uani 1 2 d S
As2 As 0.343452(18) 0.30905(5) 0.11805(3) 0.01110(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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
As2 Ba1 As2 142.293(16) 7_545 14_456
As2 Ba1 As1 104.469(8) 7_545 10_556
As2 Ba1 As1 104.469(9) 14_456 10_556
As2 Ba1 As1 97.003(9) 7_545 .
As2 Ba1 As1 97.003(9) 14_456 .
As1 Ba1 As1 107.193(16) 10_556 .
As2 Ba1 As1 77.817(8) 7_545 2
As2 Ba1 As1 77.817(8) 14_456 2
As1 Ba1 As1 91.412(15) 10_556 2
As1 Ba1 As1 161.395(10) . 2
As2 Ba1 Al 43.64(2) 7_545 10_566
As2 Ba1 Al 100.19(2) 14_456 10_566
As1 Ba1 Al 120.095(14) 10_556 10_566
As1 Ba1 Al 122.827(13) . 10_566
As1 Ba1 Al 42.714(14) 2 10_566
As2 Ba1 Al 100.19(2) 7_545 2
As2 Ba1 Al 43.64(2) 14_456 2
As1 Ba1 Al 120.095(14) 10_556 2
As1 Ba1 Al 122.827(13) . 2
As1 Ba1 Al 42.714(14) 2 2
Al Ba1 Al 56.82(4) 10_566 2
As2 Ba1 As1 71.757(8) 7_545 10_566
As2 Ba1 As1 71.757(8) 14_456 10_566
As1 Ba1 As1 155.01(2) 10_556 10_566
As1 Ba1 As1 97.802(14) . 10_566
As1 Ba1 As1 63.593(14) 2 10_566
Al Ba1 As1 40.553(14) 10_566 10_566
Al Ba1 As1 40.553(14) 2 10_566
As2 Ba1 Ba2 158.224(11) 7_545 3_545
As2 Ba1 Ba2 51.973(10) 14_456 3_545
As1 Ba1 Ba2 54.934(6) 10_556 3_545
As1 Ba1 Ba2 96.335(8) . 3_545
As1 Ba1 Ba2 94.381(8) 2 3_545
Al Ba1 Ba2 136.169(18) 10_566 3_545
Al Ba1 Ba2 86.83(2) 2 3_545
As1 Ba1 Ba2 123.162(7) 10_566 3_545
As2 Ba1 Ba2 51.973(10) 7_545 10_556
As2 Ba1 Ba2 158.224(11) 14_456 10_556
As1 Ba1 Ba2 54.934(6) 10_556 10_556
As1 Ba1 Ba2 96.335(8) . 10_556
As1 Ba1 Ba2 94.381(8) 2 10_556
Al Ba1 Ba2 86.83(2) 10_566 10_556
Al Ba1 Ba2 136.169(18) 2 10_556
As1 Ba1 Ba2 123.162(7) 10_566 10_556
Ba2 Ba1 Ba2 109.397(13) 3_545 10_556
As2 Ba1 Ba1 81.542(8) 7_545 10_566
As2 Ba1 Ba1 81.542(8) 14_456 10_566
As1 Ba1 Ba1 156.434(15) 10_556 10_566
As1 Ba1 Ba1 49.241(12) . 10_566
As1 Ba1 Ba1 112.154(13) 2 10_566
Al Ba1 Ba1 80.171(10) 10_566 10_566
Al Ba1 Ba1 80.171(10) 2 10_566
As1 Ba1 Ba1 48.561(11) 10_566 10_566
Ba2 Ba1 Ba1 120.113(7) 3_545 10_566
Ba2 Ba1 Ba1 120.113(7) 10_556 10_566
As2 Ba1 Ba1 108.507(8) 7_545 10_556
As2 Ba1 Ba1 108.507(8) 14_456 10_556
As1 Ba1 Ba1 50.161(12) 10_556 10_556
As1 Ba1 Ba1 57.032(13) . 10_556
As1 Ba1 Ba1 141.573(12) 2 10_556
Al Ba1 Ba1 151.17(2) 10_566 10_556
Al Ba1 Ba1 151.17(2) 2 10_556
As1 Ba1 Ba1 154.834(14) 10_566 10_556
Ba2 Ba1 Ba1 65.427(6) 3_545 10_556
Ba2 Ba1 Ba1 65.427(6) 10_556 10_556
Ba1 Ba1 Ba1 106.273(16) 10_566 10_556
Al Ba2 As2 121.58(2) . .
Al Ba2 As2 116.751(14) . 7_545
As2 Ba2 As2 99.216(10) . 7_545
Al Ba2 As2 43.744(12) . 13
As2 Ba2 As2 93.561(10) . 13
As2 Ba2 As2 160.475(11) 7_545 13
Al Ba2 As2 123.901(16) . 16
As2 Ba2 As2 96.694(10) . 16
As2 Ba2 As2 92.433(10) 7_545 16
As2 Ba2 As2 100.716(10) 13 16
Al Ba2 As2 43.277(12) . 16_545
As2 Ba2 As2 95.622(11) . 16_545
As2 Ba2 As2 91.444(10) 7_545 16_545
As2 Ba2 As2 72.556(10) 13 16_545
As2 Ba2 As2 166.323(14) 16 16_545
Al Ba2 As1 42.29(2) . .
As2 Ba2 As1 163.868(12) . .
As2 Ba2 As1 90.799(11) 7_545 .
As2 Ba2 As1 73.753(11) 13 .
As2 Ba2 As1 95.472(11) 16 .
As2 Ba2 As1 71.357(10) 16_545 .
Al Ba2 Ba1 87.48(2) . 10_566
As2 Ba2 Ba1 145.432(10) . 10_566
As2 Ba2 Ba1 80.902(9) 7_545 10_566
As2 Ba2 Ba1 96.841(9) 13 10_566
As2 Ba2 Ba1 48.994(8) 16 10_566
As2 Ba2 Ba1 118.945(11) 16_545 10_566
As1 Ba2 Ba1 48.551(11) . 10_566
Al Ba2 Ba2 88.132(10) . 4_565
As2 Ba2 Ba2 88.073(7) . 4_565
As2 Ba2 Ba2 143.425(11) 7_545 4_565
As2 Ba2 Ba2 51.126(10) 13 4_565
As2 Ba2 Ba2 51.021(8) 16 4_565
As2 Ba2 Ba2 123.679(12) 16_545 4_565
As1 Ba2 Ba2 91.384(9) . 4_565
Ba1 Ba2 Ba2 73.494(7) 10_566 4_565
Al Ba2 Ba2 139.433(11) . 7_545
As2 Ba2 Ba2 49.925(9) . 7_545
As2 Ba2 Ba2 49.300(10) 7_545 7_545
As2 Ba2 Ba2 141.402(11) 13 7_545
As2 Ba2 Ba2 96.286(7) 16 7_545
As2 Ba2 Ba2 96.184(7) 16_545 7_545
As1 Ba2 Ba2 138.710(12) . 7_545
Ba1 Ba2 Ba2 120.160(9) 10_566 7_545
Ba2 Ba2 Ba2 126.084(6) 4_565 7_545
Al Ba2 Ba2 82.566(19) . 16_545
As2 Ba2 Ba2 48.861(9) . 16_545
As2 Ba2 Ba2 93.844(7) 7_545 16_545
As2 Ba2 Ba2 83.478(7) 13 16_545
As2 Ba2 Ba2 145.551(11) 16 16_545
As2 Ba2 Ba2 47.016(9) 16_545 16_545
As1 Ba2 Ba2 118.248(11) . 16_545
Ba1 Ba2 Ba2 165.234(7) 10_566 16_545
Ba2 Ba2 Ba2 116.843(7) 4_565 16_545
Ba2 Ba2 Ba2 63.676(7) 7_545 16_545
Al Ba2 Ba2 148.576(10) . 16
As2 Ba2 Ba2 49.833(10) . 16
As2 Ba2 Ba2 94.577(7) 7_545 16
As2 Ba2 Ba2 104.949(7) 13 16
As2 Ba2 Ba2 47.121(9) 16 16
As2 Ba2 Ba2 145.451(10) 16_545 16
As1 Ba2 Ba2 142.329(10) . 16
Ba1 Ba2 Ba2 95.602(11) 10_566 16
Ba2 Ba2 Ba2 63.155(6) 4_565 16
Ba2 Ba2 Ba2 63.676(7) 7_545 16
Ba2 Ba2 Ba2 98.580(13) 16_545 16
As1 Al As1 97.90(5) . 9
As1 Al As2 110.744(16) . 16_545
As1 Al As2 114.190(16) 9 16_545
As1 Al As2 114.189(16) . 13
As1 Al As2 110.743(16) 9 13
As2 Al As2 108.86(5) 16_545 13
As1 Al Ba2 74.834(12) . .
As1 Al Ba2 172.11(4) 9 .
As2 Al Ba2 71.93(3) 16_545 .
As2 Al Ba2 70.40(2) 13 .
As1 Al Ba2 172.11(4) . 4
As1 Al Ba2 74.835(12) 9 4
As2 Al Ba2 70.40(2) 16_545 4
As2 Al Ba2 71.93(3) 13 4
Ba2 Al Ba2 112.58(4) . 4
As1 Al Ba1 75.64(3) . 10_556
As1 Al Ba1 67.86(2) 9 10_556
As2 Al Ba1 64.440(13) 16_545 10_556
As2 Al Ba1 170.05(3) 13 10_556
Ba2 Al Ba1 112.433(10) . 10_556
Ba2 Al Ba1 98.425(10) 4 10_556
As1 Al Ba1 67.86(2) . 2_554
As1 Al Ba1 75.64(3) 9 2_554
As2 Al Ba1 170.05(3) 16_545 2_554
As2 Al Ba1 64.440(13) 13 2_554
Ba2 Al Ba1 98.425(11) . 2_554
Ba2 Al Ba1 112.434(10) 4 2_554
Ba1 Al Ba1 123.18(4) 10_556 2_554
Al As1 Al 82.10(5) . 9
Al As1 Ba1 131.18(2) . 10_566
Al As1 Ba1 131.18(2) 9 10_566
Al As1 Ba1 118.057(18) . .
Al As1 Ba1 118.056(18) 9 .
Ba1 As1 Ba1 80.596(13) 10_566 .
Al As1 Ba1 69.428(15) . 2_554
Al As1 Ba1 69.428(15) 9 2_554
Ba1 As1 Ba1 88.589(15) 10_566 2_554
Ba1 As1 Ba1 169.185(16) . 2_554
Al As1 Ba2 62.87(2) . .
Al As1 Ba2 144.83(3) 9 .
Ba1 As1 Ba2 76.515(8) 10_566 .
Ba1 As1 Ba2 83.622(9) . .
Ba1 As1 Ba2 93.912(9) 2_554 .
Al As1 Ba2 144.83(3) . 12
Al As1 Ba2 62.87(2) 9 12
Ba1 As1 Ba2 76.515(8) 10_566 12
Ba1 As1 Ba2 83.623(9) . 12
Ba1 As1 Ba2 93.911(9) 2_554 12
Ba2 As1 Ba2 151.679(17) . 12
Al As1 Ba1 63.808(15) . 10_556
Al As1 Ba1 63.809(15) 9 10_556
Ba1 As1 Ba1 155.00(2) 10_566 10_556
Ba1 As1 Ba1 74.406(12) . 10_556
Ba1 As1 Ba1 116.408(14) 2_554 10_556
Ba2 As1 Ba1 100.375(9) . 10_556
Ba2 As1 Ba1 100.375(9) 12 10_556
Al As2 Ba1 71.92(3) 13 14_556
Al As2 Ba2 127.34(3) 13 .
Ba1 As2 Ba2 160.193(13) 14_556 .
Al As2 Ba2 132.944(19) 13 7_545
Ba1 As2 Ba2 88.160(11) 14_556 7_545
Ba2 As2 Ba2 80.774(10) . 7_545
Al As2 Ba2 65.860(16) 13 13
Ba1 As2 Ba2 99.809(11) 14_556 13
Ba2 As2 Ba2 86.438(10) . 13
Ba2 As2 Ba2 161.193(13) 7_545 13
Al As2 Ba2 127.688(16) 13 16_545
Ba1 As2 Ba2 79.033(10) 14_556 16_545
Ba2 As2 Ba2 84.017(10) . 16_545
Ba2 As2 Ba2 87.099(9) 7_545 16_545
Ba2 As2 Ba2 77.852(10) 13 16_545
Al As2 Ba2 64.789(15) 13 16
Ba1 As2 Ba2 112.622(12) 14_556 16
Ba2 As2 Ba2 83.150(9) . 16
Ba2 As2 Ba2 86.195(10) 7_545 16
Ba2 As2 Ba2 106.003(10) 13 16
Ba2 As2 Ba2 166.322(14) 16_545 16
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 As2 3.2843(5) 7_545
Ba1 As2 3.2843(5) 14_456
Ba1 As1 3.2933(7) 10_556
Ba1 As1 3.3386(7) .
Ba1 As1 3.4239(7) 2
Ba1 Al 3.4607(7) 10_566
Ba1 Al 3.4607(7) 2
Ba1 As1 3.7362(7) 10_566
Ba1 Ba2 4.2727(5) 3_545
Ba1 Ba2 4.2727(5) 10_556
Ba1 Ba1 4.2894(5) 10_566
Ba1 Ba1 4.2894(5) 10_556
Ba2 Al 3.3161(8) .
Ba2 As2 3.3358(6) .
Ba2 As2 3.3668(6) 7_545
Ba2 As2 3.4232(6) 13
Ba2 As2 3.4283(6) 16
Ba2 As2 3.4845(6) 16_545
Ba2 As1 3.5962(5) .
Ba2 Ba1 4.2726(5) 10_566
Ba2 Ba2 4.3049(6) 4_565
Ba2 Ba2 4.3430(6) 7_545
Ba2 Ba2 4.5273(5) 16_545
Ba2 Ba2 4.5273(5) 16
Al As1 2.5074(10) .
Al As1 2.5074(10) 9
Al As2 2.5126(9) 16_545
Al As2 2.5126(9) 13
Al Ba2 3.3161(8) 4
Al Ba1 3.4607(7) 10_556
Al Ba1 3.4607(7) 2_554
As1 Al 2.5074(10) 9
As1 Ba1 3.2933(7) 10_566
As1 Ba1 3.4239(7) 2_554
As1 Ba2 3.5963(5) 12
As1 Ba1 3.7362(7) 10_556
As2 Al 2.5126(9) 13
As2 Ba1 3.2843(5) 14_556
As2 Ba2 3.3668(6) 7_545
As2 Ba2 3.4232(6) 13
As2 Ba2 3.4283(6) 16_545
As2 Ba2 3.4845(6) 16
