#------------------------------------------------------------------------------
#$Date: 2017-03-15 10:32:14 +0200 (Wed, 15 Mar 2017) $
#$Revision: 194262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/55/1545568.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_1545568
loop_
_publ_author_name
'Dugat, Pierre'
'El-Ghozzi, Malika'
'Metin, Jacques'
'Avignant, Daniel'
_publ_section_title
;
 Crystal Structures of Li4ZrF8 and Li3Zr4F19 and Reinvestigation of the
 LiF-ZrF4 Phase Diagram
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1006/jssc.1995.1396
_journal_volume                  120
_journal_year                    1995
_chemical_formula_moiety         'F19 Zr4, 3(Li)'
_chemical_formula_sum            'F19 Li3 Zr4'
_chemical_formula_weight         746.66
_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                107.7(1)
_cell_angle_beta                 92.0(1)
_cell_angle_gamma                103.4(2)
_cell_formula_units_Z            2
_cell_length_a                   5.418(2)
_cell_length_b                   10.822(2)
_cell_length_c                   12.708(2)
_cell_volume                     686.0(9)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.15
_exptl_crystal_density_diffrn    3.62
_exptl_crystal_F_000             680
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4079
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            JSSC-1995-120-187-196-2.cif
_cod_data_source_block           Li3Zr4F19
_cod_original_cell_volume        685.8(3)
_cod_database_code               1545568
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_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
Zr1 Zr Uani 0.33371(6) 0.87713(3) 0.36924(3) 1.000 0.0069(1) . . . .
Zr2 Zr Uani 0.06152(6) 0.33804(3) 0.94659(3) 1.000 0.0080(1) . . . .
Zr3 Zr Uani 0.09931(6) 0.94827(3) 0.79185(3) 1.000 0.0071(1) . . . .
Zr4 Zr Uani 0.13795(6) 0.61669(3) 0.63427(3) 1.000 0.0085(1) . . . .
F1 F Uani 0.3742(5) 0.0694(2) 0.4947(2) 1.000 0.0175(5) . . . .
F2 F Uani 0.5082(5) 0.2752(2) 0.6547(2) 1.000 0.0188(5) . . . .
F3 F Uani 0.8722(5) 0.5709(2) 0.4872(2) 1.000 0.0162(5) . . . .
F4 F Uani 0.6613(6) 0.0006(3) 0.0741(2) 1.000 0.0260(6) . . . .
F5 F Uani 0.9662(5) 0.7827(2) 0.6447(2) 1.000 0.0150(5) . . . .
F6 F Uani 0.2439(6) 0.7463(3) -0.0024(3) 1.000 0.0283(6) . . . .
F7 F Uani 0.1486(6) 0.4586(3) 0.2965(3) 1.000 0.0246(6) . . . .
F8 F Uani 0.8739(5) 0.4800(2) 0.9174(2) 1.000 0.0168(5) . . . .
F9 F Uani 0.4152(5) 0.6993(3) 0.5602(2) 1.000 0.0219(6) . . . .
F10 F Uani 0.6120(5) 0.9813(3) 0.2967(2) 1.000 0.0203(5) . . . .
F11 F Uani 0.7355(5) 0.2163(2) 0.2186(2) 1.000 0.0186(5) . . . .
F12 F Uani 0.1195(5) 0.9871(2) 0.3106(2) 1.000 0.0181(5) . . . .
F13 F Uani 0.2013(6) 0.1114(3) 0.1441(3) 1.000 0.0283(6) . . . .
F14 F Uani 0.9553(5) 0.1906(3) 0.5620(2) 1.000 0.0219(6) . . . .
F15 F Uani 0.1225(6) 0.1480(3) 0.8744(3) 1.000 0.0286(5) . . . .
F16 F Uani 0.1693(5) 0.7541(2) 0.2135(2) 1.000 0.0202(5) . . . .
F17 F Uani 0.3358(5) 0.4087(3) 0.8687(2) 1.000 0.0259(6) . . . .
F18 F Uani 0.2973(5) 0.3220(2) 0.0617(2) 1.000 0.0196(5) . . . .
F19 F Uani 0.3627(5) 0.5486(3) 0.7117(2) 1.000 0.0248(11) . . . .
Li1 Li Uani 0.716(2) 0.7380(10) 0.4890(10) 1.000 0.0280(17) . . . .
Li2 Li Uani 0.524(2) 0.8350(10) 0.9400(10) 1.000 0.032(2) . . . .
Li3 Li Uani 0.586(2) 0.4890(10) 0.7910(10) 1.000 0.0278(17) . . . .
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
F10 Zr1 F12 80.1(2) . . . yes
F10 Zr1 F16 89.2(2) . . . yes
F1 Zr1 F10 85.1(2) 1_565 . . yes
F1 Zr1 F10 85.4(2) 2_666 . . yes
F2 Zr1 F10 93.5(2) 2_666 . . yes
F10 Zr1 F14 168.6(2) . . 2_666 yes
F12 Zr1 F16 74.9(2) . . . yes
F1 Zr1 F12 70.8(2) 1_565 . . yes
F1 Zr1 F12 133.3(2) 2_666 . . yes
F2 Zr1 F12 151.5(2) 2_666 . . yes
F12 Zr1 F14 89.4(2) . . 2_666 yes
F1 Zr1 F16 145.7(2) 1_565 . . yes
F1 Zr1 F16 149.3(2) 2_666 . . yes
F2 Zr1 F16 77.3(2) 2_666 . . yes
F14 Zr1 F16 92.3(2) 2_666 . . yes
F1 Zr1 F1 63.9(2) 1_565 . 2_666 yes
F1 Zr1 F2 136.7(2) 1_565 . 2_666 yes
F1 Zr1 F14 87.3(2) 1_565 . 2_666 yes
F1 Zr1 F2 72.9(2) 2_666 . 2_666 yes
F1 Zr1 F14 98.8(2) 2_666 . 2_666 yes
F2 Zr1 F14 97.9(2) 2_666 . 2_666 yes
F15 Zr2 F17 88.2(2) . . . yes
F8 Zr2 F15 143.4(2) 1_455 . . yes
F15 Zr2 F18 76.8(2) . . 1_556 yes
F6 Zr2 F15 88.8(2) 2_566 . . yes
F15 Zr2 F16 71.8(2) . . 2_566 yes
F8 Zr2 F15 150.5(2) 2_667 . . yes
F8 Zr2 F17 87.1(2) 1_455 . . yes
F17 Zr2 F18 94.1(2) . . 1_556 yes
F6 Zr2 F17 171.3(2) 2_566 . . yes
F16 Zr2 F17 87.4(2) 2_566 . . yes
F8 Zr2 F17 94.3(2) 2_667 . . yes
F8 Zr2 F18 139.8(2) 1_455 . 1_556 yes
F6 Zr2 F8 90.5(2) 2_566 . 1_455 yes
F8 Zr2 F16 71.8(2) 1_455 . 2_566 yes
F8 Zr2 F8 66.1(2) 1_455 . 2_667 yes
F6 Zr2 F18 93.2(2) 2_566 . 1_556 yes
F16 Zr2 F18 148.5(2) 2_566 . 1_556 yes
F8 Zr2 F18 73.7(2) 2_667 . 1_556 yes
F6 Zr2 F16 83.9(2) 2_566 . 2_566 yes
F6 Zr2 F8 92.4(2) 2_566 . 2_667 yes
F8 Zr2 F16 137.7(2) 2_667 . 2_566 yes
F5 Zr3 F15 147.0(2) 1_455 . 1_565 yes
F5 Zr3 F13 89.8(2) 1_455 . 2_566 yes
F5 Zr3 F12 73.9(2) 1_455 . 2_576 yes
F4 Zr3 F5 138.6(2) 2_666 . 1_455 yes
F5 Zr3 F11 66.2(2) 1_455 . 2_666 yes
F5 Zr3 F10 86.4(2) 1_455 . 2_676 yes
F13 Zr3 F15 92.7(2) 2_566 . 1_565 yes
F12 Zr3 F15 73.3(2) 2_576 . 1_565 yes
F4 Zr3 F15 73.8(2) 2_666 . 1_565 yes
F11 Zr3 F15 145.5(2) 2_666 . 1_565 yes
F10 Zr3 F15 86.0(2) 2_676 . 1_565 yes
F12 Zr3 F13 89.5(2) 2_576 . 2_566 yes
F4 Zr3 F13 96.5(2) 2_666 . 2_566 yes
F11 Zr3 F13 98.0(2) 2_666 . 2_566 yes
F10 Zr3 F13 170.7(2) 2_676 . 2_566 yes
F4 Zr3 F12 146.7(2) 2_666 . 2_576 yes
F11 Zr3 F12 139.2(2) 2_666 . 2_576 yes
F10 Zr3 F12 81.3(2) 2_676 . 2_576 yes
F4 Zr3 F11 72.4(2) 2_666 . 2_666 yes
F4 Zr3 F10 92.0(2) 2_666 . 2_676 yes
F10 Zr3 F11 88.2(2) 2_676 . 2_666 yes
F9 Zr4 F19 93.6(2) . . . yes
F3 Zr4 F9 89.5(2) 1_455 . . yes
F5 Zr4 F9 88.8(2) 1_455 . . yes
F7 Zr4 F9 176.3(2) 2_566 . . yes
F3 Zr4 F9 87.4(2) 2_666 . . yes
F9 Zr4 F11 89.4(2) . . 2_666 yes
F3 Zr4 F19 145.4(2) 1_455 . . yes
F5 Zr4 F19 145.2(2) 1_455 . . yes
F7 Zr4 F19 90.0(2) 2_566 . . yes
F3 Zr4 F19 78.8(2) 2_666 . . yes
F11 Zr4 F19 79.9(2) 2_666 . . yes
F3 Zr4 F5 69.2(2) 1_455 . 1_455 yes
F3 Zr4 F7 87.9(2) 1_455 . 2_566 yes
F3 Zr4 F3 66.9(2) 1_455 . 2_666 yes
F3 Zr4 F11 134.7(2) 1_455 . 2_666 yes
F5 Zr4 F7 87.9(2) 1_455 . 2_566 yes
F3 Zr4 F5 136.0(2) 2_666 . 1_455 yes
F5 Zr4 F11 65.4(2) 1_455 . 2_666 yes
F3 Zr4 F7 93.9(2) 2_666 . 2_566 yes
F7 Zr4 F11 90.7(2) 2_566 . 2_666 yes
F3 Zr4 F11 158.2(2) 2_666 . 2_666 yes
Zr1 F1 Zr1 116.1(2) 1_545 . 2_666 yes
Zr4 F3 Zr4 113.1(2) 1_655 . 2_666 yes
Zr3 F5 Zr4 113.5(2) 1_655 . 1_655 yes
Zr2 F8 Zr2 113.9(2) 1_655 . 2_667 yes
Zr1 F10 Zr3 169.6(3) . . 2_676 yes
Zr3 F11 Zr4 114.9(2) 2_666 . 2_666 yes
Zr1 F12 Zr3 163.2(2) . . 2_576 yes
Zr2 F15 Zr3 167.6(3) . . 1_545 yes
Zr1 F16 Zr2 165.2(2) . . 2_566 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
Zr1 F10 2.082(3) . . yes
Zr1 F12 2.107(3) . . yes
Zr1 F16 2.051(3) . . yes
Zr1 F1 2.160(3) . 1_565 yes
Zr1 F1 2.146(3) . 2_666 yes
Zr1 F2 1.978(3) . 2_666 yes
Zr1 F14 1.925(3) . 2_666 yes
Zr2 F15 2.090(4) . . yes
Zr2 F17 1.952(3) . . yes
Zr2 F8 2.139(3) . 1_455 yes
Zr2 F18 1.982(3) . 1_556 yes
Zr2 F6 1.962(3) . 2_566 yes
Zr2 F16 2.170(3) . 2_566 yes
Zr2 F8 2.135(3) . 2_667 yes
Zr3 F5 2.121(3) . 1_455 yes
Zr3 F15 2.068(4) . 1_565 yes
Zr3 F13 1.912(3) . 2_566 yes
Zr3 F12 2.102(3) . 2_576 yes
Zr3 F4 1.957(3) . 2_666 yes
Zr3 F11 2.143(3) . 2_666 yes
Zr3 F10 2.094(3) . 2_676 yes
Zr4 F9 1.982(3) . . yes
Zr4 F19 1.941(3) . . yes
Zr4 F3 2.175(3) . 1_455 yes
Zr4 F5 2.179(3) . 1_455 yes
Zr4 F7 1.948(3) . 2_566 yes
Zr4 F3 2.132(3) . 2_666 yes
Zr4 F11 2.125(3) . 2_666 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
F10 Zr1 F1 Zr1 -87.3(2) . . 1_565 2_676 no
F12 Zr1 F1 Zr1 -168.4(2) . . 1_565 2_676 no
F16 Zr1 F1 Zr1 -168.6(2) . . 1_565 2_676 no
F10 Zr1 F1 Zr1 86.8(2) . . 2_666 2_676 no
F12 Zr1 F1 Zr1 15.1(3) . . 2_666 2_676 no
F16 Zr1 F1 Zr1 167.5(2) . . 2_666 2_676 no
F15 Zr3 F5 Zr4 166.0(3) 1_565 . 1_455 . no
F13 Zr3 F5 Zr4 -99.4(2) 2_566 . 1_455 . no
F12 Zr3 F5 Zr4 171.1(2) 2_576 . 1_455 . no
F4 Zr3 F5 Zr4 0.2(3) 2_666 . 1_455 . no
F11 Zr3 F5 Zr4 -0.5(2) 2_666 . 1_455 . no
F10 Zr3 F5 Zr4 89.1(2) 2_676 . 1_455 . no
F5 Zr3 F11 Zr4 0.5(2) 1_455 . 2_666 . no
F15 Zr3 F11 Zr4 -166.6(3) 1_565 . 2_666 . no
F13 Zr3 F11 Zr4 86.7(3) 2_566 . 2_666 . no
F12 Zr3 F11 Zr4 -11.9(3) 2_576 . 2_666 . no
F4 Zr3 F11 Zr4 -179.0(3) 2_666 . 2_666 . no
F10 Zr3 F11 Zr4 -86.3(2) 2_676 . 2_666 . no
F9 Zr4 F3 Zr4 87.4(2) . . 1_455 2_566 no
F19 Zr4 F3 Zr4 -8.1(3) . . 1_455 2_566 no
F9 Zr4 F5 Zr3 -89.3(2) . . 1_455 . no
F19 Zr4 F5 Zr3 5.3(3) . . 1_455 . no
F3 Zr4 F5 Zr3 -179.2(2) 1_455 . 1_455 . no
F7 Zr4 F5 Zr3 92.3(2) 2_566 . 1_455 . no
F3 Zr4 F5 Zr3 -174.3(2) 2_666 . 1_455 . no
F11 Zr4 F5 Zr3 0.5(2) 2_666 . 1_455 . no
F9 Zr4 F3 Zr4 -90.5(2) . . 2_666 2_566 no
F19 Zr4 F3 Zr4 175.3(2) . . 2_666 2_566 no
F9 Zr4 F11 Zr3 88.4(2) . . 2_666 . no
F19 Zr4 F11 Zr3 -177.8(2) . . 2_666 . no
F3 Zr4 F11 Zr3 -0.2(3) 1_455 . 2_666 . no
F5 Zr4 F11 Zr3 -0.5(2) 1_455 . 2_666 . no
F7 Zr4 F11 Zr3 -87.9(2) 2_566 . 2_666 . no
F3 Zr4 F11 Zr3 169.8(3) 2_666 . 2_666 . no
