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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_Nd4Ca2Ti6O20 loop_ _publ_author_name _publ_author_address 'Grebille, D.' ;Laboratoire de Chimie-Physique du Solide UA 453 Ecole Centrale des Arts et Manufactures 92295 Chatenay-Malabry Cedex France ; 'Berar, J.F.' ;Laboratoire de Chimie-Physique du Solide UA 453 Ecole Centrale des Arts et Manufactures 92295 Chatenay-Malabry Cedex France ; 'Queyroux, F.' ;Laboratoire de Chimie du Solide Mineral ESPCI 10 rue Vauquelin 75231 Paris Cedex 05 France ; 'Nanot, M.' ;Laboratoire de Chimie du Solide Mineral ESPCI 10 rue Vauquelin 75231 Paris Cedex 05 France ; 'Gilles, J.C.' ;Laboratoire de Chimie du Solide Mineral ESPCI 10 rue Vauquelin 75231 Paris Cedex 05 France ; 'Bronsema, K.D.' ;Laboratory of Inorganic Chemistry Materials Science Centre University of Groningen Nijenborgh 16 9747 AG Groningen The Netherlands ; 'van Smaalen, S.' ;Laboratory of Inorganic Chemistry Materials Science Centre University of Groningen Nijenborgh 16 9747 AG Groningen The Netherlands ; _publ_section_title ;Four-dimensional structure determination of the incommensurate modulated compound (Nd~4~Ca~2~)Ti~6~O~20~ ; _journal_name_full 'Materials Research Bulletin' _journal_volume 22 _journal_page_first 253 _journal_page_last 260 _journal_year 1987 _journal_paper_doi https://doi.org/10.1016/0025-5408(87)90078-X _cell_length_a 3.832 _cell_length_b 36.64 _cell_length_c 5.436 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 763.24 _cell_formula_units_Z 2 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.49 0 0 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT Cmc21(\a00)0s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,-x4 3 x1,-x2,x3+1/2,x4+1/2 4 -x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,x3,-x4 7 x1+1/2,-x2+1/2,x3+1/2,x4+1/2 8 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 loop_ _atom_type_symbol Nd Ca Ti O _chemical_formula_sum 'Nd4 Ca2 Ti6 O20' _exptl_crystal_type_of_structure mod _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Enraf-Nonius diffractometer' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _reflns_threshold_expression I>3\s(I) _reflns_number_gt 1699 _refine_ls_R_factor_gt 0.087 loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.070 Sat1 '1st-order satellites' 0.113 loop_ _atom_site_label _atom_site_type_symbol _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 Ti1 Ti 0 0.1877(1) 0.255 0.003(1) 4 1 Ti2 Ti 0 0.1164(1) 0.723(1) 0.001(1) 4 1 Ti3 Ti 0 0.0375(1) 0.221(1) 0.003(1) 4 1 O1 O 0 0.6814(4) 0.233(5) 0.005(4) 4 1 O2 O 0 0.2259(4) 0.036(3) 0.004(3) 4 1 O3 O 0 0.2140(5) 0.529(4) 0.014(4) 4 1 O4 O 0 0.1540(5) 0.917(4) 0.005(4) 4 1 O5 O 0 0.1374(5) 0.407(4) 0.010(4) 4 1 O6 O 0 0.6080(5) 0.713(5) 0.005(4) 4 1 O7 O 0 0.0665(5) 0.496(4) 0.015(4) 4 1 O8 O 0 0.0794(5) 0.002(4) 0.013(4) 4 1 O9 O 0 0.5367(6) 0.288(5) 0.028(5) 4 1 O10 O 0 -0.0065(5) 0.415(4) 0.009(4) 4 1 Nd1 Nd 0 0.7176(1) 0.784(1) 0.0038(4) 4 0.823(8) Ca1 Ca 0 0.7176(1) 0.784(1) 0.0038(4) 4 0.177(8) Nd2 Nd 0 0.6138(1) 0.216(1) 0.0077(5) 4 0.719(8) Ca2 Ca 0 0.6138(1) 0.216(1) 0.0077(5) 4 0.281(8) Nd3 Nd 0 0.5388(1) 0.717(1) 0.0089(6) 4 0.457(11) Ca3 Ca 0 0.5388(1) 0.717(1) 0.0089(6) 4 0.543(11) 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 0.49 0 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Nd1o1 Nd1 1 Ca1o1 Ca1 1 Nd2o1 Nd2 1 Ca2o1 Ca2 1 Nd3o1 Nd3 1 Ca3o1 Ca3 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Nd1o1 0.044(13) 0 Ca1o1 -0.044(13) 0 Nd2o1 0.061(11) 0 Ca2o1 -0.061(11) 0 Nd3o1 0.025(12) 0 Ca3o1 -0.025(12) 0 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 Ti1x1 Ti1 x 1 Ti1y1 Ti1 y 1 Ti1z1 Ti1 z 1 Ti2x1 Ti2 x 1 Ti2y1 Ti2 y 1 Ti2z1 Ti2 z 1 Ti3x1 Ti3 x 1 Ti3y1 Ti3 y 1 Ti3z1 Ti3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 O9x1 O9 x 1 O9y1 O9 y 1 O9z1 O9 z 1 O10x1 O10 x 1 O10y1 O10 y 1 O10z1 O10 z 1 Nd1x1 Nd1 x 1 Nd1y1 Nd1 y 1 Nd1z1 Nd1 z 1 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Nd2x1 Nd2 x 1 Nd2y1 Nd2 y 1 Nd2z1 Nd2 z 1 Ca2x1 Ca3 x 1 Ca2y1 Ca3 y 1 Ca2z1 Ca3 z 1 Nd3x1 Nd3 x 1 Nd3y1 Nd3 y 1 Nd3z1 Nd3 z 1 Ca3x1 Ca3 x 1 Ca3y1 Ca3 y 1 Ca3z1 Ca3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ti1x1 0 0.010 Ti1y1 -0.0007(2) 0 Ti1z1 -0.000(1) 0 Ti2x1 0 -0.003(2) Ti2y1 -0.0006(2) 0 Ti2z1 0.002(1) 0 Ti3x1 0 0.005(2) Ti3y1 0.0002(2) 0 Ti3z1 -0.001(1) 0 O1x1 0 -0.000(7) O1y1 0.0006(7) 0 O1z1 0.093(6) 0 O2x1 0 -0.045(7) O2y1 -0.0023(7) 0 O2z1 -0.013(6) 0 O3x1 0 0.064(9) O3y1 0.0026(8) 0 O3z1 -0.010(8) 0 O4x1 0 -0.138(8) O4y1 0.0005(9) 0 O4z1 -0.001(6) 0 O5x1 0 0.053(8) O5y1 0.0009(8) 0 O5z1 0.012(6) 0 O6x1 0 -0.001(7) O6y1 -0.0043(7) 0 O6z1 -0.091(5) 0 O7x1 0 0.098(9) O7y1 -0.0003(9) 0 O7z1 0.006(7) 0 O8x1 0 -0.089(8) O8y1 -0.0001(9) 0 O8z1 0.002(6) 0 O9x1 0 0.003(10) O9y1 -0.0022(10) 0 O9z1 -0.009(7) 0 O10x1 0 0.097(8) O10y1 0.0002(9) 0 O10z1 -0.006(6) 0 Nd1x1 0 0.005(1) Nd1y1 -0.0092(1) 0 Nd1z1 -0.0425(4) 0 Ca1x1 0 0.005(1) Ca1y1 -0.0092(1) 0 Ca1z1 -0.0425(4) 0 Nd2x1 0 0.003(1) Nd2y1 0.0050(1) 0 Nd2z1 -0.0033(6) 0 Ca2x1 0 0.003(1) Ca2y1 0.0050(1) 0 Ca2z1 -0.0033(6) 0 Nd3x1 0 0.001(1) Nd3y1 0.0052(1) 0 Nd3z1 0.0064(7) 0 Ca3x1 0 0.001(1) Ca3y1 0.0052(1) 0 Ca3z1 0.0064(7) 0