#------------------------------------------------------------------------------
#$Date: 2017-03-23 15:52:20 +0200 (Thu, 23 Mar 2017) $
#$Revision: 194450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545628.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_1545628
loop_
_publ_author_name
'Eicher, S. M.'
'Greedan, J. E.'
_publ_section_title
;
 Crystal structures and magnetic properties of BaTiF5 and CaTiF5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               21
_journal_paper_doi               10.1016/0022-4596(84)90193-2
_journal_volume                  52
_journal_year                    1984
_chemical_formula_moiety         '2(F17 Ti3), F20 Ti2, 8(Ba)'
_chemical_formula_sum            'Ba F5 Ti'
_chemical_formula_weight         280.23
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   15.091(5)
_cell_length_b                   15.091(5)
_cell_length_c                   7.670(3)
_cell_volume                     1746.8(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.2
_exptl_crystal_density_diffrn    4.26
_exptl_crystal_density_meas      4.20
_refine_ls_number_reflns         1084
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0355
_cod_data_source_file            JSSC-1984-52-12-21-1.cif
_cod_data_source_block           BaTiF5
_cod_original_cell_volume        1746.8(13)
_cod_database_code               1545628
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,-y,-z
6 y,-x,-z
7 x,y,-z
8 -y,x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,1/2+x,1/2+z
11 1/2-x,1/2-y,1/2+z
12 1/2+y,1/2-x,1/2+z
13 1/2-x,1/2-y,1/2-z
14 1/2+y,1/2-x,1/2-z
15 1/2+x,1/2+y,1/2-z
16 1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti2 Ti Uani 0.00000 0.50000 0.00000 1.000 0.0133(7) . . . .
Ti3 Ti Uani 0.16700(10) 0.31740(10) 0.00000 1.000 0.0099(4) . . . .
F1 F Uani 0.1055(3) 0.2423(3) 0.1702(6) 1.000 0.0370(16) . . . .
F2 F Uani 0.2153(3) 0.4014(3) 0.1688(5) 1.000 0.0270(14) . . . .
F4 F Uani 0.1092(4) 0.5678(4) 0.00000 1.000 0.031(2) . . . .
F5 F Uani 0.00000 0.50000 0.25000 1.000 0.035(2) . . . .
F6 F Uani 0.0527(5) 0.3817(5) 0.03370 0.500 0.023(3) . . . .
F7 F Uani 0.2751(4) 0.2439(4) 0.00000 1.000 0.0257(19) . . . .
Ti1 Ti Uani 0.00000 0.00000 0.2144(3) 1.000 0.0100(5) . . . .
F3 F Uani 0.1176(5) 0.0492(6) 0.2273(12) 0.500 0.024(3) . . . .
F8 F Uani 0.0921(6) 0.0465(5) 0.3669(11) 0.500 0.023(3) . . . .
F9 F Uani 0.0771(7) 0.0318(8) 0.00000 0.500 0.026(4) . . . .
Ba1 Ba Uani 0.24900 0.07160 0.00000 1.000 0.0142(2) . . . .
Ba2 Ba Uani 0.28420 0.55470 0.00000 1.000 0.0123(2) . . . .
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
F4 Ti2 F5 90.00 . . . yes
F4 Ti2 F6 97.8(3) . . . yes
F4 Ti2 F4 180.00 . . 3_565 yes
F4 Ti2 F6 82.2(3) . . 3_565 yes
F4 Ti2 F5 90.00 . . 5_565 yes
F4 Ti2 F6 82.2(3) . . 5_565 yes
F4 Ti2 F6 97.8(3) . . 7_555 yes
F5 Ti2 F6 82.47(3) . . . yes
F4 Ti2 F5 90.00 3_565 . . yes
F5 Ti2 F6 82.47(3) . . 3_565 yes
F5 Ti2 F5 180.00 . . 5_565 yes
F5 Ti2 F6 97.53(3) . . 5_565 yes
F5 Ti2 F6 97.53(3) . . 7_555 yes
F4 Ti2 F6 82.2(3) 3_565 . . yes
F6 Ti2 F6 164.93(4) . . 3_565 yes
F5 Ti2 F6 97.53(3) 5_565 . . yes
F6 Ti2 F6 180.00 . . 5_565 yes
F6 Ti2 F6 15.07(4) . . 7_555 yes
F4 Ti2 F6 97.8(3) 3_565 . 3_565 yes
F4 Ti2 F5 90.00 3_565 . 5_565 yes
F4 Ti2 F6 97.8(3) 3_565 . 5_565 yes
F4 Ti2 F6 82.2(3) 3_565 . 7_555 yes
F5 Ti2 F6 97.53(3) 5_565 . 3_565 yes
F6 Ti2 F6 15.07(4) 3_565 . 5_565 yes
F6 Ti2 F6 180.00 3_565 . 7_555 yes
F5 Ti2 F6 82.47(3) 5_565 . 5_565 yes
F5 Ti2 F6 82.47(3) 5_565 . 7_555 yes
F6 Ti2 F6 164.93(4) 5_565 . 7_555 yes
F1 Ti3 F2 96.34(18) . . . yes
F1 Ti3 F6 77.6(2) . . . yes
F1 Ti3 F7 93.81(19) . . . yes
F1 Ti3 F1 83.4(2) . . 7_555 yes
F1 Ti3 F2 173.0(2) . . 7_555 yes
F1 Ti3 F6 87.6(2) . . 7_555 yes
F2 Ti3 F6 85.5(2) . . . yes
F2 Ti3 F7 93.23(19) . . . yes
F1 Ti3 F2 173.0(2) 7_555 . . yes
F2 Ti3 F2 83.04(18) . . 7_555 yes
F2 Ti3 F6 95.3(2) . . 7_555 yes
F6 Ti3 F7 171.12(16) . . . yes
F1 Ti3 F6 87.6(2) 7_555 . . yes
F2 Ti3 F6 95.3(2) 7_555 . . yes
F6 Ti3 F6 14.88(4) . . 7_555 yes
F1 Ti3 F7 93.81(19) 7_555 . . yes
F2 Ti3 F7 93.23(19) 7_555 . . yes
F6 Ti3 F7 171.12(16) 7_555 . . yes
F1 Ti3 F2 96.34(18) 7_555 . 7_555 yes
F1 Ti3 F6 77.6(2) 7_555 . 7_555 yes
F2 Ti3 F6 85.5(2) 7_555 . 7_555 yes
F8 Ti1 F9 120.9(4) 4_555 . 3_555 yes
F9 Ti1 F9 50.9(4) 3_555 . 4_555 yes
F3 Ti1 F8 34.2(4) . . . yes
F3 Ti1 F9 55.5(4) . . . yes
F3 Ti1 F3 89.9(4) . . 2_555 yes
F3 Ti1 F8 91.5(4) . . 2_555 yes
F3 Ti1 F9 92.2(4) . . 2_555 yes
F3 Ti1 F3 174.1(4) . . 3_555 yes
F3 Ti1 F8 140.0(4) . . 3_555 yes
F3 Ti1 F9 130.4(4) . . 3_555 yes
F3 Ti1 F3 89.9(4) . . 4_555 yes
F3 Ti1 F8 85.0(4) . . 4_555 yes
F3 Ti1 F9 92.5(4) . . 4_555 yes
F8 Ti1 F9 89.6(3) . . . yes
F3 Ti1 F8 85.0(4) 2_555 . . yes
F8 Ti1 F8 68.9(3) . . 2_555 yes
F8 Ti1 F9 116.1(4) . . 2_555 yes
F3 Ti1 F8 140.0(4) 3_555 . . yes
F8 Ti1 F8 106.2(4) . . 3_555 yes
F8 Ti1 F9 164.1(4) . . 3_555 yes
F3 Ti1 F8 91.5(4) 4_555 . . yes
F8 Ti1 F8 68.9(3) . . 4_555 yes
F8 Ti1 F9 120.9(4) . . 4_555 yes
F3 Ti1 F9 92.5(4) 2_555 . . yes
F8 Ti1 F9 120.9(4) 2_555 . . yes
F9 Ti1 F9 50.9(4) . . 2_555 yes
F3 Ti1 F9 130.4(4) 3_555 . . yes
F8 Ti1 F9 164.1(4) 3_555 . . yes
F9 Ti1 F9 74.9(3) . . 3_555 yes
F3 Ti1 F9 92.2(4) 4_555 . . yes
F8 Ti1 F9 116.1(4) 4_555 . . yes
F9 Ti1 F9 50.9(4) . . 4_555 yes
F3 Ti1 F8 34.2(4) 2_555 . 2_555 yes
F3 Ti1 F9 55.5(4) 2_555 . 2_555 yes
F3 Ti1 F3 89.9(4) 2_555 . 3_555 yes
F3 Ti1 F8 91.5(4) 2_555 . 3_555 yes
F3 Ti1 F9 92.2(4) 2_555 . 3_555 yes
F3 Ti1 F3 174.1(4) 2_555 . 4_555 yes
F3 Ti1 F8 140.0(4) 2_555 . 4_555 yes
F3 Ti1 F9 130.4(4) 2_555 . 4_555 yes
F8 Ti1 F9 89.6(3) 2_555 . 2_555 yes
F3 Ti1 F8 85.0(4) 3_555 . 2_555 yes
F8 Ti1 F8 68.9(3) 2_555 . 3_555 yes
F8 Ti1 F9 116.1(4) 2_555 . 3_555 yes
F3 Ti1 F8 140.0(4) 4_555 . 2_555 yes
F8 Ti1 F8 106.2(4) 2_555 . 4_555 yes
F8 Ti1 F9 164.1(4) 2_555 . 4_555 yes
F3 Ti1 F9 92.5(4) 3_555 . 2_555 yes
F8 Ti1 F9 120.9(4) 3_555 . 2_555 yes
F9 Ti1 F9 50.9(4) 2_555 . 3_555 yes
F3 Ti1 F9 130.4(4) 4_555 . 2_555 yes
F8 Ti1 F9 164.1(4) 4_555 . 2_555 yes
F9 Ti1 F9 74.9(3) 2_555 . 4_555 yes
F3 Ti1 F8 34.2(4) 3_555 . 3_555 yes
F3 Ti1 F9 55.5(4) 3_555 . 3_555 yes
F3 Ti1 F3 89.9(4) 3_555 . 4_555 yes
F3 Ti1 F8 91.5(4) 3_555 . 4_555 yes
F3 Ti1 F9 92.2(4) 3_555 . 4_555 yes
F8 Ti1 F9 89.6(3) 3_555 . 3_555 yes
F3 Ti1 F8 85.0(4) 4_555 . 3_555 yes
F8 Ti1 F8 68.9(3) 3_555 . 4_555 yes
F8 Ti1 F9 116.1(4) 3_555 . 4_555 yes
F3 Ti1 F9 92.5(4) 4_555 . 3_555 yes
F3 Ti1 F9 55.5(4) 4_555 . 4_555 yes
F8 Ti1 F9 89.6(3) 4_555 . 4_555 yes
F3 Ti1 F8 34.2(4) 4_555 . 4_555 yes
Ti2 F5 Ti2 180.00 . . 10_555 yes
Ti2 F6 Ti3 140.5(4) . . . yes
Ti1 F3 F8 73.9(6) . . . yes
Ti1 F8 F3 71.9(6) . . . yes
Ti1 F9 Ti1 105.1(5) . . 5_555 yes
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
_geom_bond_publ_flag
Ti2 F4 1.940(6) . . yes
Ti2 F5 1.9175(8) . . yes
Ti2 F6 1.971(8) . . yes
Ti2 F4 1.940(6) . 3_565 yes
Ti2 F6 1.971(8) . 3_565 yes
Ti2 F5 1.9175(8) . 5_565 yes
Ti2 F6 1.971(8) . 5_565 yes
Ti2 F6 1.971(8) . 7_555 yes
Ti3 F1 1.962(5) . . yes
Ti3 F2 1.953(4) . . yes
Ti3 F6 1.996(8) . . yes
Ti3 F7 1.973(6) . . yes
Ti3 F1 1.962(5) . 7_555 yes
Ti3 F2 1.953(4) . 7_555 yes
Ti3 F6 1.996(8) . 7_555 yes
Ti1 F3 1.926(8) . . yes
Ti1 F8 1.947(9) . . yes
Ti1 F9 2.071(7) . . yes
Ti1 F3 1.926(8) . 2_555 yes
Ti1 F8 1.947(9) . 2_555 yes
Ti1 F9 2.071(7) . 2_555 yes
Ti1 F3 1.926(8) . 3_555 yes
Ti1 F8 1.947(9) . 3_555 yes
Ti1 F9 2.071(7) . 3_555 yes
Ti1 F3 1.926(8) . 4_555 yes
Ti1 F8 1.947(9) . 4_555 yes
Ti1 F9 2.071(7) . 4_555 yes
F3 F8 1.139(12) . . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F4 Ti2 F6 Ti3 -22.5(2) . . . . no
F5 Ti2 F6 Ti3 -111.5(3) . . . . no
F6 Ti2 F6 Ti3 68.5(10) 7_555 . . . no
F6 Ti2 F6 Ti3 -68.5(10) . . 7_555 . no
F1 Ti3 F6 Ti2 160.3(3) . . . . no
F2 Ti3 F6 Ti2 62.8(3) . . . . no
F1 Ti3 F6 Ti2 -115.9(3) 7_555 . . . no
F2 Ti3 F6 Ti2 -19.7(3) 7_555 . . . no
F6 Ti3 F6 Ti2 -68.5(10) 7_555 . . . no
F1 Ti3 F6 Ti2 115.9(3) . . 7_555 . no
F2 Ti3 F6 Ti2 19.7(3) . . 7_555 . no
F6 Ti3 F6 Ti2 68.5(10) . . 7_555 . no
F9 Ti1 F3 F8 174.4(8) . . . . no
F3 Ti1 F3 F8 81.2(6) 2_555 . . . no
F8 Ti1 F3 F8 47.1(6) 2_555 . . . no
F9 Ti1 F3 F8 136.7(6) 2_555 . . . no
F8 Ti1 F3 F8 -10.9(9) 3_555 . . . no
F9 Ti1 F3 F8 174.0(6) 3_555 . . . no
F3 Ti1 F3 F8 -92.9(6) 4_555 . . . no
F8 Ti1 F3 F8 -59.0(6) 4_555 . . . no
F9 Ti1 F3 F8 -148.4(6) 4_555 . . . no
F9 Ti1 F8 F3 -4.6(7) . . . . no
F3 Ti1 F8 F3 -97.2(6) 2_555 . . . no
F8 Ti1 F8 F3 -128.3(7) 2_555 . . . no
F9 Ti1 F8 F3 -49.7(7) 2_555 . . . no
F3 Ti1 F8 F3 179.1(6) 3_555 . . . no
F8 Ti1 F8 F3 172.7(6) 3_555 . . . no
F3 Ti1 F8 F3 87.5(6) 4_555 . . . no
F8 Ti1 F8 F3 113.7(7) 4_555 . . . no
F9 Ti1 F8 F3 37.7(7) 4_555 . . . no
