#------------------------------------------------------------------------------ #$Date: 2020-07-08 00:33:35 +0300 (Wed, 08 Jul 2020) $ #$Revision: 254078 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517837.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_4517837 loop_ _publ_author_name 'Gordeeva, Alisa' 'Hsu, Ying-Jui' 'Jenei, Istvan Z.' 'Brant Carvalho, Paulo H. B.' 'Simak, Sergei I.' 'Andersson, Ove' 'H\"aussermann, Ulrich' _publ_section_title ; Layered Zinc Hydroxide Dihydrate, Zn5(OH)10·2H2O, from Hydrothermal Conversion of \e-Zn(OH)2 at Gigapascal Pressures and its Transformation to Nanocrystalline ZnO ; _journal_name_full 'ACS Omega' _journal_paper_doi 10.1021/acsomega.0c02075 _journal_year 2020 _chemical_formula_iupac 'Zn5 (OH)10 ,2 H2O' _chemical_formula_moiety 'O10 Zn5, 2(O)' _chemical_formula_structural 'Zn5 (OH)10 (H2O)2' _chemical_formula_sum 'O12 Zn5' _chemical_formula_weight 518.95 _chemical_name_systematic 'Zinc Hydroxide Dihydrate' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _cell_angle_alpha 90.0000 _cell_angle_beta 100.86(1) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 15.342(7) _cell_length_b 6.244(6) _cell_length_c 10.989(7) _cell_measurement_temperature 298 _cell_volume 1033.8(13) _computing_cell_refinement 'FullProf Suite(Rodriguez-Carvajal, J., 1990)' _computing_structure_solution 'FOX (Favre-nicolin, V.; Cern, R., 2002)' _diffrn_ambient_pressure 101.325 _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'Panalytical XPert Alpha1' _diffrn_radiation_monochromator 'Ge 1 1 1' _diffrn_radiation_probe x-ray _diffrn_source_target Cu _exptl_crystal_colour white _exptl_crystal_density_diffrn 3.334 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'plate like nano powder' _exptl_crystal_F_000 984.00 _pd_char_colour white _pd_char_particle_morphology plate-like _pd_instr_location ; Materials Analysis Center at Arrhenius Laboratory, Department of Materials and Environmental Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden ; _pd_meas_2theta_range_inc 0.013002 _pd_meas_2theta_range_max 109.9896 _pd_meas_2theta_range_min 10.0846 _pd_meas_number_of_points 7686 _pd_meas_scan_method cont _pd_prep_pressure 2000000 _pd_prep_temperature 373 _pd_proc_2theta_range_inc 0.013002 _pd_proc_2theta_range_max 109.9896 _pd_proc_2theta_range_min 10.0846 _pd_proc_ls_background_function ; Linear interpolation between 18 given points ; _pd_proc_ls_profile_function ;Thompson-Cox-Hastings pseudo-Voigt convoluted with axial divergence asymmetry function ; _pd_proc_ls_prof_R_factor 0.048918 _pd_proc_ls_prof_wR_expected 0.035188 _pd_proc_ls_prof_wR_factor 0.062960 _pd_spec_mounting ' powder fixed by ethanol to a zero background sample holder' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _refine_ls_goodness_of_fit_all 3.2013 _refine_ls_number_parameters 60 _refine_ls_R_I_factor 0.030127 _refine_ls_shift/su_max 0.0454 _reflns_number_gt 652 _cod_data_source_file ao0c02075_si_003.cif _cod_data_source_block ZincHydroxideDihydrate _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4517837 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Zn1 Zn 8 f 0.4983(4) 0.24757(17) 0.0004(5) 0.05770(40) 1 0 Zn2 Zn 4 e 0.000000 0.0003(10) 0.250000 0.05770(40) 1 0 Zn3 Zn 8 f 0.38168(8) 0.0004(7) 0.21436(12) 0.05770(40) 1 0 O1 O 8 f 0.2533(4) 0.019(2) 0.1632(5) 0.05970(80) 1 1 O2 O 8 f 0.0860(7) 0.2406(18) 0.1912(11) 0.05970(80) 1 1 O3 O 8 f 0.4315(4) 0.486(3) 0.0730(5) 0.05970(80) 1 1 O4 O 8 f 0.4268(8) 0.2597(18) 0.3236(11) 0.05970(80) 1 1 O5 O 8 f 0.0785(4) 0.492(3) 0.4417(5) 0.05970(80) 1 1 O6 O 8 f 0.2497(4) 0.0660(13) 0.4098(7) 0.07100(30) 1 2 loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410 -1.54910 0.67800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04920 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zn2 O2 Zn3 1_655 3_655 5_555 121.760(569) yes Zn3 O2 Zn1 5_555 3_655 8_555 121.071(560) yes Zn2 O2 Zn1 1_655 3_655 8_555 91.529(449) yes Zn1 O3 Zn2 1_555 1_555 5_555 101.42(54) yes Zn2 O3 Zn1 5_555 3_655 4_565 96.682(504) yes Zn1 O3 Zn1 . . . 95.203(746) yes Zn3 O4 Zn1 . 1_555 3_655 125.943(590) yes Zn3 O4 Zn2 . 1_555 5_555 118.584(573) yes Zn1 O4 Zn2 . 3_655 5_555 98.180(519) yes Zn1 O5 Zn3 3_655 5_545 3_655 121.774(323) yes Zn1 O5 Zn1 . . . 92.985(731) 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 Zn1 O3 2.0522(150) . 1_555 yes Zn1 O4 2.0566(123) . 3_655 yes Zn1 O5 2.1135(148) . 8_554 yes Zn1 O5 2.1500(152) . 7_545 yes Zn1 O3 2.2149(153) . 2_665 yes Zn1 O2 2.255(12) . 6_555 yes Zn2 O3 2.0311(52) . 7_545 yes Zn2 O3 2.0311(52) . 5_445 yes Zn2 O4 2.1248(131) . 5_445 yes Zn2 O4 2.1248(131) . 7_545 yes Zn2 O2 2.1751(124) . 3_555 yes Zn2 O2 2.1751(124) . 1_555 yes Zn3 O5 1.9266(62) . 7_545 yes Zn3 O2 1.9393(118) . 7_545 yes Zn3 O1 1.9472(61) . 1_555 yes Zn3 O4 2.0564(117) . 1_555 yes loop_ _pd_proc_wavelength 1.540560