#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238958.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the Crystal Eye server at # http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the # Peter Murray-Rust laboratory. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2238958 loop_ _publ_author_name 'Liang, Zhen-Hua' 'Tang, Kai-Bin' 'Chen, Qian-Wang' 'Zheng, Hua-Gui' _publ_section_title ; RbCa2Nb3O10from X-ray powder data ; _journal_coeditor_code BR2107 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Structure Reports Online' _journal_page_first i44 _journal_paper_doi 10.1107/S1600536809018157 _journal_volume 65 _journal_year 2009 _chemical_formula_iupac 'Rb Ca2 Nb3 O10' _chemical_formula_structural 'Rb Ca2 Nb3 O10' _chemical_formula_sum 'Ca2 Nb3 O10 Rb' _chemical_formula_weight 604.34 _chemical_name_systematic ; Rubidium dicalcium triniobate(V) ; _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _audit_creation_method GSAS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 3.85865(6) _cell_length_b 3.85865(6) _cell_length_c 14.9108(3) _cell_measurement_reflns_used 2052 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 54.993 _cell_measurement_theta_min 5.004 _cell_volume 222.010(7) _computing_cell_refinement ; GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001) ; _computing_data_collection 'X'pert Data Collector (PANalytical, 2003)' _computing_data_reduction 'X'pert Data Collector (PANalytical, 2003)' _computing_molecular_graphics 'VESTA (Momma & Izumi, 2008)' _computing_publication_material 'publCIF (Westrip, 2009)' _computing_structure_refinement ; GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001) ; _computing_structure_solution 'coordinates taken from an isotypic compound (Thangadurai et al., 2001)' _diffrn_ambient_temperature 298(2) _diffrn_measurement_device_type 'PANalytical X'pert PRO' _diffrn_measurement_method 'thin-slice \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_max 16 _exptl_crystal_colour white _exptl_crystal_density_diffrn 4.520 _exptl_crystal_density_method none _exptl_crystal_description powder _pd_char_colour white _pd_char_particle_morphology plate-like _pd_meas_2theta_range_inc 0.0167 _pd_meas_2theta_range_max 109.985 _pd_meas_2theta_range_min 10.008 _pd_meas_scan_method cont _pd_prep_temperature 1423 _pd_proc_ls_pref_orient_corr ; March--Dollase (Dollase, 1986) AXIS 1 Ratio= 0.95964, h = k = 0, l = 1. Prefered orientation correction range: min = 0.94007, Max = 1.13156 ; _pd_proc_ls_profile_function pseudo-Voigt _pd_proc_ls_prof_R_factor 0.0353 _pd_proc_ls_prof_wR_expected 0.0082 _pd_proc_ls_prof_wR_factor 0.0528 _pd_proc_wavelength 1.54178 _pd_spec_mounting 'packed powder pellet' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_spec_size_axial 10 _pd_spec_size_equat 15 _pd_spec_size_thick 1 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.54 _refine_ls_matrix_type full _refine_ls_number_parameters 26 _refine_ls_number_reflns 238 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.010 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _reflns_number_total 238 _cod_data_source_file br2107sup1.cif _cod_data_source_block I _cod_original_cell_volume 222.009(7) _cod_original_formula_sum 'Ca2 Nb3 O10 Rb1' _cod_database_code 2238958 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' '-x, y, z' '-y, -x, z' 'x, -y, z' 'y, x, z' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' 'x, -y, -z' 'y, x, -z' '-x, y, -z' '-y, -x, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Rb1 0.5 0.5 0.5 0.0433(8) Uiso 1.0 Ca1 0.5 0.5 0.14706(19) 0.0281(8) Uiso 1.0 Nb1 0.0 0.0 0.0 0.0127(6) Uiso 1.0 Nb2 0.0 0.0 0.28537(8) 0.0134(5) Uiso 1.0 O1 0.0 0.5 0.0 0.0716(14) Uiso 1.0 O2 0.0 0.0 0.1258(5) 0.0716(14) Uiso 1.0 O3 0.0 0.5 0.2599(4) 0.0716(14) Uiso 1.0 O4 0.0 0.0 0.3960(6) 0.0716(14) Uiso 1.0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb 0.000 0.000 International_Tables_Vol_C Ca 0.000 0.000 International_Tables_Vol_C Nb 0.000 0.000 International_Tables_Vol_C O 0.000 0.000 International_Tables_Vol_C 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_3 _geom_angle _geom_angle_publ_flag O1 Nb1 O1 1_545 1_555 180.0 n O1 Nb1 O1 1_545 2_555 90.0 n O1 Nb1 O1 1_545 2_655 90.0 n O1 Nb1 O2 1_545 1_555 90.0 n O1 Nb1 O2 1_545 -1_555 90.0 n O1 Nb1 O1 1_555 2_555 90.0 n O1 Nb1 O1 1_555 2_655 90.0 n O1 Nb1 O2 1_555 1_555 90.0 n O1 Nb1 O2 1_555 -1_555 90.0 n O1 Nb1 O1 2_555 2_655 180.0 n O1 Nb1 O2 2_555 1_555 90.0 n O1 Nb1 O2 2_555 -1_555 90.0 n O1 Nb1 O2 2_655 1_555 90.0 n O1 Nb1 O2 2_655 -1_555 90.0 n O2 Nb1 O2 1_555 -1_555 180.0 n O3 Nb2 O3 1_545 1_555 157.8(3) n O3 Nb2 O3 1_545 2_555 87.87(6) n O3 Nb2 O3 1_545 2_655 87.87(6) n O3 Nb2 O4 1_545 1_555 101.12(16) n O3 Nb2 O3 1_555 2_555 87.87(6) n O3 Nb2 O3 1_555 2_655 87.87(6) n O3 Nb2 O4 1_555 1_555 101.12(16) n O3 Nb2 O3 2_555 2_655 157.8(3) n O3 Nb2 O4 2_555 1_555 101.12(16) n O3 Nb2 O4 2_655 1_555 101.12(16) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rb1 O4 1_555 3.138(4) n Rb1 O4 1_565 3.138(4) n Rb1 O4 1_655 3.138(4) n Rb1 O4 1_665 3.138(4) n Rb1 O4 -1_556 3.138(4) n Rb1 O4 -1_566 3.138(4) n Rb1 O4 -1_656 3.138(4) n Rb1 O4 -1_666 3.138(4) n Ca1 O1 1_555 2.921(2) n Ca1 O1 1_655 2.921(2) n Ca1 O1 2_655 2.921(2) n Ca1 O1 2_665 2.921(2) n Ca1 O2 1_555 2.7468(9) n Ca1 O2 1_565 2.7468(9) n Ca1 O2 1_655 2.7468(9) n Ca1 O2 1_665 2.7468(9) n Ca1 O3 1_555 2.560(4) n Ca1 O3 1_655 2.560(4) n Ca1 O3 2_655 2.560(4) n Ca1 O3 2_665 2.560(4) n Nb1 O1 1_545 1.92932(3) n Nb1 O1 1_555 1.92932(3) n Nb1 O1 2_555 1.92932(3) n Nb1 O1 2_655 1.92932(3) n Nb1 O2 1_555 1.877(7) n Nb1 O2 -1_555 1.877(7) n Nb2 O2 1_555 2.379(7) n Nb2 O3 1_545 1.9663(11) n Nb2 O3 1_555 1.9663(11) n Nb2 O3 2_555 1.9663(11) n Nb2 O3 2_655 1.9663(11) n Nb2 O4 1_555 1.650(8) n