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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_Sb-II loop_ _publ_author_name _publ_author_address 'Schwarz, U.' ;Max-Planck-Institut fur Chemische Physik fester Stoffe Nothnitzer Strasse 40 01187 Dresden Germany ; 'Akselrud, L.' ;Max-Planck-Institut fur Chemische Physik fester Stoffe Nothnitzer Strasse 40 01187 Dresden Germany ; 'Rosner, H.' ;Max-Planck-Institut fur Chemische Physik fester Stoffe Nothnitzer Strasse 40 01187 Dresden Germany ; 'Ormeci, Alim' ;Max-Planck-Institut fur Chemische Physik fester Stoffe Nothnitzer Strasse 40 01187 Dresden Germany ; 'Grin, Yu.' ;Max-Planck-Institut fur Chemische Physik fester Stoffe Nothnitzer Strasse 40 01187 Dresden Germany ; 'Hanfland, M.' ;ESRF BP220 38043 Grenoble France ; _publ_section_title ;Structure and stability of the modulated phase Sb-II ; _journal_name_full 'Physical Review' _journal_volume 67 _journal_page_first 214101 _journal_page_last . _journal_year 2003 _journal_paper_doi https://doi.org/10.1103/PhysRevB.67.214101 _chemical_formula_sum 'Sb' _cell_length_a 8.0553(4) _cell_length_b 8.0553(4) _cell_length_c 3.8991(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 253.00(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 1.3114(2) _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 'Host subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Guest subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_formula_units_Z ? _space_group_crystal_system tetragonal _space_group_ssg_name 'X422(00\g)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,x2,-x3,-x4 6 x1,-x2,-x3,-x4 7 x2,x1,-x3,-x4 8 -x2,-x1,-x3,-x4 9 x1+1/2,x2+1/2,x3+1/2,x4+1/2 10 -x1+1/2,-x2+1/2,x3+1/2,x4+1/2 11 -x2+1/2,x1+1/2,x3+1/2,x4+1/2 12 x2+1/2,-x1+1/2,x3+1/2,x4+1/2 13 -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 14 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 15 x2+1/2,x1+1/2,-x3+1/2,-x4+1/2 16 -x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2 _diffrn_detector 'image plate' _diffrn_ambient_pressure 12e+6 _diffrn_measurement_method 'angle dispersive x-ray diffraction' _diffrn_source synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.41733 loop_ _atom_type_symbol Sb _refine_ls_R_factor_all 0.088 _pd_proc_ls_prof_R_factor 0.121 _refine_special_details ;WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. The superspace symbol has been standardized with the program Jana2020. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_adp_type Sbh Sb 1 0.15776(3) 0.65776(3) 0.25 0.0234(4) 8 1 Uiso Sbg Sb 2 0 0 0 0.0348(8) 2 1 Uiso loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0 1.3114 2 0 0 2.6228 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Sbhx1 Sbh x 1 Sbhy1 Sbh y 1 Sbhz2 Sbh z 2 Sbgz2 Sbg z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sbhx1 0.0080(1) -0.0063(1) Sbhy1 -0.0080(1) -0.0063(1) Sbhz2 -0.0040(2) 0 Sbgz2 0 0.0018(5)