# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'A. West' 'Nahum Maso.' _publ_contact_author_name 'A. West' _publ_contact_author_email A.R.WEST@SHEFFIELD.AC.UK _publ_section_title ; A New Family of Ferroelectric Materials: Me2Nb4O11 (Me = Na and Ag) ; # Attachment 'CIF-Maso-&-West.cif' data_Na2Nb4O11_phase_1 _database_code_depnum_ccdc_archive 'CCDC 751466' # Programs used. _computing_cell_refinement 'GSAS+EXPGUI (Larson & Von Dreele 2001)' _computing_structure_refinement 'GSAS+EXPGUI (Larson & Von Dreele 2001)' _computing_publication_material 'GSAS+EXPGUI (Larson & Von Dreele 2001)' # Experimental data. _diffrn_measurement_device_type 'Stoe StadiP' _diffrn_radiation_type 'Cu K\a1' _diffrn_radiation_wavelength 1.540560 _diffrn_radiation_monochromator 'Curved Ge(111)' _diffrn_measurement_method Transmission _cell_measurement_theta_min 1 _cell_measurement_theta_max 50 _diffrn_ambient_temperature 300 #=================== MATERIAL RELEVANT FOR Na2Nb4O11 ========================== _cell_length_a 10.84273(13) _cell_length_b 6.16644(6) _cell_length_c 12.75239(14) _cell_angle_alpha 90.0 _cell_angle_beta 106.1765(10) _cell_angle_gamma 90.0 _cell_volume 818.880(14) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 c 1' _exptl_crystal_density_diffrn 4.815 _refine_ls_shift/su_max 0.16 _refine_ls_shift/su_mean 0.04 _refine_ls_number_parameters 60 _refine_ls_goodness_of_fit_all 1.72 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _diffrn_reflns_theta_max 50 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1001 _refine_ls_number_reflns 433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 +x+1/2,-y+1/2,+z+1/2 # Atomic coordinates and displacement parameters loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Nb Nb1 0.1788(10) 0.5711(5) 0.2470(12) 1.0 Uiso 0.0154(7) 4 Nb Nb2 0.81804(19) 0.5710(5) 0.24772(25) 1.0 Uiso 0.0134(7) 4 Nb Nb3 0.0022(4) 0.11812(35) 0.25482(32) 1.0 Uiso 0.0163(6) 4 Nb Nb4 0.25885(32) 0.2606(10) 0.5015(4) 1.0 Uiso 0.0171(6) 4 Na Na1 0.0911(4) 0.2455(25) 1.0029(4) 1.0 Uiso 0.0119(16) 4 Na Na2 0.9235(4) 0.2531(26) 0.5082(4) 1.0 Uiso 0.0119(16) 4 O O1 0.2340(4) 0.5371(30) 0.4043(4) 1.0 Uiso 0.0016(10) 4 O O2 0.7670(4) 0.4951(28) 0.0929(4) 1.0 Uiso 0.0016(10) 4 O O3 0.1528(4) 0.5908(32) 0.0829(4) 1.0 Uiso 0.0016(10) 4 O O4 0.8433(4) 0.6013(31) 0.4049(5) 1.0 Uiso 0.0016(10) 4 O O5 0.0834(4) 0.1467(32) 0.4159(4) 1.0 Uiso 0.0016(10) 4 O O6 0.9201(4) 0.1308(31) 0.0965(4) 1.0 Uiso 0.0016(10) 4 O O7 0.1185(4) 0.8580(31) 0.2511(5) 1.0 Uiso 0.0016(10) 4 O O8 0.8745(4) 0.8875(31) 0.2494(4) 1.0 Uiso 0.0016(10) 4 O O9 0.1614(4) 0.2451(32) 0.2134(4) 1.0 Uiso 0.0016(10) 4 O O10 0.8457(4) 0.2558(32) 0.2819(4) 1.0 Uiso 0.0016(10) 4 O O11 0.0018(4) 0.4957(19) 0.2461(5) 1.0 Uiso 0.0016(10) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Nb 16.0 Na 8.0 O 44.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Na2 Nb4 O11' _chemical_formula_weight 593.59 _cell_formula_units_Z 4 # Molecular geometry 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 Nb1 Na1 3.602(16) . 1_554 N Nb1 Na2 3.663(13) . 2_464 N Nb1 O1 1.938(16) . 1_555 N Nb1 O3 2.036(17) . 1_555 N Nb1 O7 1.892(19) . 1_555 N Nb1 O8 2.398(15) . 101_445 N Nb1 O9 2.053(20) . 1_555 N Nb1 O10 2.079(15) . 101_455 N Nb1 O11 1.971(13) . 1_555 N Nb2 Na1 3.560(7) . 101_554 N Nb2 Na2 3.751(10) . 1_555 N Nb2 Na2 3.709(8) . 2_564 N Nb2 O2 1.953(7) . 1_555 N Nb2 O4 1.955(7) . 1_555 N Nb2 O7 2.542(11) . 101_545 N Nb2 O8 2.043(19) . 1_555 N Nb2 O9 1.953(11) . 101_555 N Nb2 O10 1.997(19) . 1_555 N Nb2 O11 2.052(6) . 1_655 N Nb3 Na1 3.687(8) . 1_554 N Nb3 Na2 3.660(8) . 1_455 N Nb3 O5 2.004(7) . 1_555 N Nb3 O6 1.968(6) . 1_455 N Nb3 O7 2.049(16) . 1_545 N Nb3 O8 1.972(15) . 1_445 N Nb3 O9 2.093(9) . 1_555 N Nb3 O10 2.011(10) . 1_455 N Nb3 O11 2.331(12) . 1_555 N Nb4 Na1 3.615(14) . 2_554 N Nb4 Na1 3.550(14) . 2_564 N Nb4 Na1 3.598(6) . 102_554 N Nb4 Na2 3.661(6) . 1_455 N Nb4 Na2 3.592(15) . 101_445 N Nb4 Na2 3.512(15) . 101_455 N Nb4 O1 2.081(17) . 1_555 N Nb4 O2 1.948(16) . 102_455 N Nb4 O3 1.975(12) . 2_565 N Nb4 O4 1.988(12) . 101_445 N Nb4 O5 2.037(9) . 1_555 N Nb4 O6 1.947(8) . 102_455 N Na1 Nb1 3.602(16) . 1_556 N Na1 Nb2 3.560(7) . 101_446 N Na1 Nb3 3.687(8) . 1_556 N Na1 Nb4 3.615(14) . 2_555 N Na1 Nb4 3.550(14) . 2_565 N Na1 Nb4 3.598(6) . 102_455 N Na1 Na2 3.582(17) . 2_455 N Na1 Na2 3.597(17) . 2_465 N Na1 Na2 3.586(6) . 102_455 N Na1 O1 2.620(14) . 2_565 N Na1 O2 2.474(15) . 101_446 N Na1 O3 2.375(23) . 1_556 N Na1 O4 2.793(10) . 2_465 N Na1 O5 2.653(23) . 2_555 N Na1 O6 2.569(10) . 1_456 N Na1 O9 2.578(7) . 1_556 N Na2 Nb1 3.663(13) . 2_665 N Na2 Nb2 3.751(10) . 1_555 N Na2 Nb2 3.709(8) . 2_565 N Na2 Nb3 3.660(8) . 1_655 N Na2 Nb4 3.661(6) . 1_655 N Na2 Nb4 3.512(15) . 101_545 N Na2 Nb4 3.592(15) . 101_555 N Na2 Na1 3.582(17) . 2_654 N Na2 Na1 3.597(17) . 2_664 N Na2 Na1 3.586(6) . 102_554 N Na2 O1 2.497(14) . 101_545 N Na2 O2 2.735(15) . 2_565 N Na2 O3 2.587(11) . 2_665 N Na2 O4 2.542(22) . 1_555 N Na2 O5 2.441(10) . 1_655 N Na2 O6 2.626(23) . 2_555 N Na2 O10 2.772(7) . 1_555 N O1 Nb1 1.938(16) . 1_555 N O1 Nb4 2.081(17) . 1_555 N O1 Na1 2.620(14) . 2_564 N O1 Na2 2.497(14) . 101_455 N O2 Nb2 1.953(7) . 1_555 N O2 Nb4 1.948(16) . 102_554 N O2 Na1 2.474(15) . 101_554 N O2 Na2 2.735(15) . 2_564 N O3 Nb1 2.036(17) . 1_555 N O3 Nb4 1.975(12) . 2_564 N O3 Na1 2.375(23) . 1_554 N O3 Na2 2.587(11) . 2_464 N O4 Nb2 1.955(7) . 1_555 N O4 Nb4 1.988(12) . 101_555 N O4 Na1 2.793(10) . 2_664 N O4 Na2 2.542(22) . 1_555 N O5 Nb3 2.004(7) . 1_555 N O5 Nb4 2.037(9) . 1_555 N O5 Na1 2.653(23) . 2_554 N O5 Na2 2.441(10) . 1_455 N O6 Nb3 1.968(6) . 1_655 N O6 Nb4 1.947(8) . 102_554 N O6 Na1 2.569(10) . 1_654 N O6 Na2 2.626(23) . 2_554 N O7 Nb1 1.892(19) . 1_555 N O7 Nb2 2.542(11) . 101_455 N O7 Nb3 2.049(16) . 1_565 N O8 Nb1 2.398(15) . 101_555 N O8 Nb2 2.043(19) . 1_555 N O8 Nb3 1.972(15) . 1_665 N O9 Nb1 2.053(20) . 1_555 N O9 Nb2 1.953(11) . 101_445 N O9 Nb3 2.093(9) . 1_555 N O9 Na1 2.578(7) . 1_554 N O10 Nb1 2.079(15) . 101_545 N O10 Nb2 1.997(19) . 1_555 N O10 Nb3 2.011(10) . 1_655 N O10 Na2 2.772(7) . 1_555 N O11 Nb1 1.971(13) . 1_555 N O11 Nb2 2.052(6) . 1_455 N O11 Nb3 2.331(12) . 1_555 N 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 O1 Nb1 O3 170.0(7) 1_555 . 1_555 N O1 Nb1 O7 94.7(8) 1_555 . 1_555 N O1 Nb1 O9 95.4(7) 1_555 . 1_555 N O1 Nb1 O10 80.7(6) 1_555 . 101_455 N O1 Nb1 O11 90.0(7) 1_555 . 1_555 N O3 Nb1 O7 91.3(7) 1_555 . 1_555 N O3 Nb1 O9 82.3(7) 1_555 . 1_555 N O3 Nb1 O10 92.9(7) 1_555 . 101_455 N O3 Nb1 O11 98.8(6) 1_555 . 1_555 N O7 Nb1 O9 155.3(7) 1_555 . 1_555 N O7 Nb1 O10 76.7(5) 1_555 . 101_455 N O7 Nb1 O11 82.9(6) 1_555 . 1_555 N O9 Nb1 O10 127.2(7) 1_555 . 101_455 N O9 Nb1 O11 74.6(4) 1_555 . 1_555 N O10 Nb1 O11 156.7(8) 101_455 . 1_555 N O2 Nb2 O4 168.1(6) 1_555 . 1_555 N O2 Nb2 O8 103.8(5) 1_555 . 1_555 N O2 Nb2 O9 85.5(4) 1_555 . 101_555 N O2 Nb2 O10 88.3(5) 1_555 . 1_555 N O2 Nb2 O11 86.45(27) 1_555 . 1_655 N O4 Nb2 O8 86.7(6) 1_555 . 1_555 N O4 Nb2 O9 92.4(4) 1_555 . 101_555 N O4 Nb2 O10 84.2(6) 1_555 . 1_555 N O4 Nb2 O11 99.93(25) 1_555 . 1_655 N O8 Nb2 O9 73.6(5) 1_555 . 101_555 N O8 Nb2 O10 154.30(25) 1_555 . 1_555 N O8 Nb2 O11 85.8(4) 1_555 . 1_655 N O9 Nb2 O10 130.7(5) 101_555 . 1_555 N O9 Nb2 O11 155.3(5) 101_555 . 1_655 N O10 Nb2 O11 72.2(4) 1_555 . 1_655 N O5 Nb3 O6 172.6(7) 1_555 . 1_455 N O5 Nb3 O7 89.7(5) 1_555 . 1_545 N O5 Nb3 O8 101.7(5) 1_555 . 1_445 N O5 Nb3 O9 93.89(32) 1_555 . 1_555 N O5 Nb3 O10 86.41(35) 1_555 . 1_455 N O5 Nb3 O11 87.4(6) 1_555 . 1_555 N O6 Nb3 O7 96.5(5) 1_455 . 1_545 N O6 Nb3 O8 83.1(5) 1_455 . 1_445 N O6 Nb3 O9 84.01(32) 1_455 . 1_555 N O6 Nb3 O10 89.85(34) 1_455 . 1_455 N O6 Nb3 O11 85.3(6) 1_455 . 1_555 N O7 Nb3 O8 82.2(5) 1_545 . 1_445 N O7 Nb3 O9 74.4(6) 1_545 . 1_555 N O7 Nb3 O10 152.7(6) 1_545 . 1_455 N O7 Nb3 O11 140.7(4) 1_545 . 1_555 N O8 Nb3 O9 151.8(6) 1_445 . 1_555 N O8 Nb3 O10 72.1(6) 1_445 . 1_455 N O8 Nb3 O11 136.6(5) 1_445 . 1_555 N O9 Nb3 O10 132.9(6) 1_555 . 1_455 N O9 Nb3 O11 66.7(5) 1_555 . 1_555 N O10 Nb3 O11 66.2(5) 1_455 . 1_555 N O1 Nb4 O2 175.12(30) 1_555 . 102_455 N O1 Nb4 O3 86.3(6) 1_555 . 2_565 N O1 Nb4 O4 92.4(6) 1_555 . 101_445 N O1 Nb4 O5 90.9(5) 1_555 . 1_555 N O1 Nb4 O6 91.9(6) 1_555 . 102_455 N O2 Nb4 O3 89.8(6) 102_455 . 2_565 N O2 Nb4 O4 91.1(6) 102_455 . 101_445 N O2 Nb4 O5 85.5(5) 102_455 . 1_555 N O2 Nb4 O6 91.3(5) 102_455 . 102_455 N O3 Nb4 O4 172.27(34) 2_565 . 101_445 N O3 Nb4 O5 81.3(4) 2_565 . 1_555 N O3 Nb4 O6 93.8(5) 2_565 . 102_455 N O4 Nb4 O5 91.2(4) 101_445 . 1_555 N O4 Nb4 O6 93.8(4) 101_445 . 102_455 N O5 Nb4 O6 174.2(4) 1_555 . 102_455 N Na2 Na1 Na2 118.42(16) 2_455 . 2_465 N Na2 Na1 Na2 120.9(5) 2_455 . 102_455 N Na2 Na1 O1 145.0(5) 2_455 . 2_565 N Na2 Na1 O2 77.6(5) 2_455 . 101_446 N Na2 Na1 O3 147.69(29) 2_455 . 1_556 N Na2 Na1 O4 82.5(4) 2_455 . 2_465 N Na2 Na1 O5 42.96(27) 2_455 . 2_555 N Na2 Na1 O6 47.1(5) 2_455 . 1_456 N Na2 Na1 O9 89.1(5) 2_455 . 1_556 N Na2 Na1 Na2 120.5(5) 2_465 . 102_455 N Na2 Na1 O1 86.5(5) 2_465 . 2_565 N Na2 Na1 O2 148.9(4) 2_465 . 101_446 N Na2 Na1 O3 45.93(30) 2_465 . 1_556 N Na2 Na1 O4 44.7(4) 2_465 . 2_465 N Na2 Na1 O5 146.54(21) 2_465 . 2_555 N Na2 Na1 O6 78.1(5) 2_465 . 1_456 N Na2 Na1 O9 89.2(5) 2_465 . 1_556 N Na2 Na1 O1 44.13(31) 102_455 . 2_565 N Na2 Na1 O2 49.59(33) 102_455 . 101_446 N Na2 Na1 O3 80.13(30) 102_455 . 1_556 N Na2 Na1 O4 147.6(4) 102_455 . 2_465 N Na2 Na1 O5 85.68(31) 102_455 . 2_555 N Na2 Na1 O6 147.6(4) 102_455 . 1_456 N Na2 Na1 O9 88.65(16) 102_455 . 1_556 N O1 Na1 O2 93.41(34) 2_565 . 101_446 N O1 Na1 O3 67.3(5) 2_565 . 1_556 N O1 Na1 O4 103.6(5) 2_565 . 2_465 N O1 Na1 O5 102.7(5) 2_565 . 2_555 N O1 Na1 O6 164.6(8) 2_565 . 1_456 N O1 Na1 O9 117.2(4) 2_565 . 1_556 N O2 Na1 O3 105.8(4) 101_446 . 1_556 N O2 Na1 O4 160.0(7) 101_446 . 2_465 N O2 Na1 O5 63.6(5) 101_446 . 2_555 N O2 Na1 O6 100.1(5) 101_446 . 1_456 N O2 Na1 O9 63.3(4) 101_446 . 1_556 N O3 Na1 O4 90.5(6) 1_556 . 2_465 N O3 Na1 O5 165.79(26) 1_556 . 2_555 N O3 Na1 O6 101.6(5) 1_556 . 1_456 N O3 Na1 O9 65.7(5) 1_556 . 1_556 N O4 Na1 O5 101.9(4) 2_465 . 2_555 N O4 Na1 O6 64.66(33) 2_465 . 1_456 N O4 Na1 O9 115.76(34) 2_465 . 1_556 N O5 Na1 O6 90.0(6) 2_555 . 1_456 N O5 Na1 O9 113.6(7) 2_555 . 1_556 N O6 Na1 O9 63.78(25) 1_456 . 1_556 N Na1 Na2 Na1 118.42(16) 2_654 . 2_664 N Na1 Na2 Na1 120.9(5) 2_654 . 102_554 N Na1 Na2 O1 83.0(5) 2_654 . 101_545 N Na1 Na2 O2 150.3(5) 2_654 . 2_565 N Na1 Na2 O3 83.4(5) 2_654 . 2_665 N Na1 Na2 O4 144.82(29) 2_654 . 1_555 N Na1 Na2 O5 47.8(5) 2_654 . 1_655 N Na1 Na2 O6 45.75(29) 2_654 . 2_555 N Na1 Na2 O10 89.7(5) 2_654 . 1_555 N Na1 Na2 Na1 120.5(5) 2_664 . 102_554 N Na1 Na2 O1 142.6(5) 2_664 . 101_545 N Na1 Na2 O2 83.8(5) 2_664 . 2_565 N Na1 Na2 O3 41.3(5) 2_664 . 2_665 N Na1 Na2 O4 50.64(32) 2_664 . 1_555 N Na1 Na2 O5 78.0(5) 2_664 . 1_655 N Na1 Na2 O6 148.27(20) 2_664 . 2_555 N Na1 Na2 O10 89.1(5) 2_664 . 1_555 N Na1 Na2 O1 46.93(31) 102_554 . 101_545 N Na1 Na2 O2 43.54(31) 102_554 . 2_565 N Na1 Na2 O3 149.7(5) 102_554 . 2_665 N Na1 Na2 O4 77.96(28) 102_554 . 1_555 N Na1 Na2 O5 146.8(4) 102_554 . 1_655 N Na1 Na2 O6 82.87(30) 102_554 . 2_555 N Na1 Na2 O10 88.15(15) 102_554 . 1_555 N O1 Na2 O2 90.18(33) 101_545 . 2_565 N O1 Na2 O3 163.3(6) 101_545 . 2_665 N O1 Na2 O4 93.6(4) 101_545 . 1_555 N O1 Na2 O5 101.0(5) 101_545 . 1_655 N O1 Na2 O6 68.8(5) 101_545 . 2_555 N O1 Na2 O10 58.93(35) 101_545 . 1_555 N O2 Na2 O3 106.4(6) 2_565 . 2_665 N O2 Na2 O4 64.2(4) 2_565 . 1_555 N O2 Na2 O5 161.0(8) 2_565 . 1_655 N O2 Na2 O6 104.9(4) 2_565 . 2_555 N O2 Na2 O10 111.4(4) 2_565 . 1_555 N O3 Na2 O4 91.8(6) 2_665 . 1_555 N O3 Na2 O5 62.5(4) 2_665 . 1_655 N O3 Na2 O6 107.7(5) 2_665 . 2_555 N O3 Na2 O10 111.32(35) 2_665 . 1_555 N O4 Na2 O5 99.4(5) 1_555 . 1_655 N O4 Na2 O6 160.02(27) 1_555 . 2_555 N O4 Na2 O10 59.7(5) 1_555 . 1_555 N O5 Na2 O6 93.5(7) 1_655 . 2_555 N O5 Na2 O10 63.27(24) 1_655 . 1_555 N O6 Na2 O10 114.5(7) 2_555 . 1_555 N Nb1 O1 Nb4 131.1(9) 1_555 . 1_555 N Nb1 O1 Na1 112.8(6) 1_555 . 2_564 N Nb1 O1 Na2 117.6(7) 1_555 . 101_455 N Nb4 O1 Na1 97.4(4) 1_555 . 2_564 N Nb4 O1 Na2 99.8(4) 1_555 . 101_455 N Na1 O1 Na2 88.9(5) 2_564 . 101_455 N Nb2 O2 Nb4 138.7(8) 1_555 . 102_554 N Nb2 O2 Na1 106.5(6) 1_555 . 101_554 N Nb2 O2 Na2 103.4(5) 1_555 . 2_564 N Nb4 O2 Na1 109.08(34) 102_554 . 101_554 N Nb4 O2 Na2 98.8(4) 102_554 . 2_564 N Na1 O2 Na2 86.9(5) 101_554 . 2_564 N Nb1 O3 Nb4 129.3(6) 1_555 . 2_564 N Nb1 O3 Na1 109.2(8) 1_555 . 1_554 N Nb1 O3 Na2 104.1(4) 1_555 . 2_464 N Nb4 O3 Na1 109.0(5) 2_564 . 1_554 N Nb4 O3 Na2 105.9(6) 2_564 . 2_464 N Na1 O3 Na2 92.8(4) 1_554 . 2_464 N Nb2 O4 Nb4 136.5(6) 1_555 . 101_555 N Nb2 O4 Na1 109.50(31) 1_555 . 2_664 N Nb2 O4 Na2 112.4(8) 1_555 . 1_555 N Nb4 O4 Na1 96.2(5) 101_555 . 2_664 N Nb4 O4 Na2 104.3(4) 101_555 . 1_555 N Na1 O4 Na2 84.6(4) 2_664 . 1_555 N Nb3 O5 Nb4 131.2(5) 1_555 . 1_555 N Nb3 O5 Na1 107.6(7) 1_555 . 2_554 N Nb3 O5 Na2 110.48(27) 1_555 . 1_455 N Nb4 O5 Na1 100.0(5) 1_555 . 2_554 N Nb4 O5 Na2 109.3(5) 1_555 . 1_455 N Na1 O5 Na2 89.3(5) 2_554 . 1_455 N Nb3 O6 Nb4 136.3(5) 1_655 . 102_554 N Nb3 O6 Na1 107.98(28) 1_655 . 1_654 N Nb3 O6 Na2 110.4(7) 1_655 . 2_554 N Nb4 O6 Na1 104.8(5) 102_554 . 1_654 N Nb4 O6 Na2 99.3(5) 102_554 . 2_554 N Na1 O6 Na2 87.2(4) 1_654 . 2_554 N Nb1 O7 Nb3 162.3(7) 1_555 . 1_565 N Nb2 O8 Nb3 153.4(6) 1_555 . 1_665 N Nb1 O9 Nb2 117.9(6) 1_555 . 101_445 N Nb1 O9 Nb3 110.4(7) 1_555 . 1_555 N Nb1 O9 Na1 101.5(8) 1_555 . 1_554 N Nb2 O9 Nb3 117.7(9) 101_445 . 1_555 N Nb2 O9 Na1 102.7(4) 101_445 . 1_554 N Nb3 O9 Na1 103.75(32) 1_555 . 1_554 N Nb1 O10 Nb2 114.7(4) 101_545 . 1_555 N Nb1 O10 Nb3 117.2(9) 101_545 . 1_655 N Nb1 O10 Na2 102.4(6) 101_545 . 1_555 N Nb2 O10 Nb3 117.1(6) 1_555 . 1_655 N Nb2 O10 Na2 102.5(6) 1_555 . 1_555 N Nb3 O10 Na2 98.62(32) 1_655 . 1_555 N Nb1 O11 Nb2 153.3(7) 1_555 . 1_455 N Nb1 O11 Nb3 104.3(4) 1_555 . 1_555 N Nb2 O11 Nb3 102.4(4) 1_455 . 1_555 N #================================ END ========================================= #=================== MATERIAL RELEVANT FOR Ag2Nb4O11 ========================== data_Ag2Nb4O11_phase_2 _database_code_depnum_ccdc_archive 'CCDC 751467' _cell_length_a 10.76422(11) _cell_length_b 6.20097(5) _cell_length_c 12.85819(13) _cell_angle_alpha 90.0 _cell_angle_beta 106.1830(15) _cell_angle_gamma 90.0 _cell_volume 824.258(12) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 c 1' _exptl_crystal_density_diffrn 6.151 _refine_ls_shift/su_max 0.25 _refine_ls_shift/su_mean 0.04 _refine_ls_number_parameters 61 _refine_ls_goodness_of_fit_all 1.19 _refine_ls_number_restraints 0 _refine_ls_matrix_type full _diffrn_reflns_theta_max 50 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _refine_ls_R_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.0928 _refine_ls_number_reflns 434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 +x+1/2,-y+1/2,+z+1/2 # Atomic coordinates and displacement parameters loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Nb Nb1 0.1811(10) 0.5660(7) 0.2504(19) 1.0 Uiso 0.0086(7) 4 Nb Nb2 0.81794(17) 0.5720(8) 0.2496(4) 1.0 Uiso 0.0064(6) 4 Nb Nb3 0.00116(35) 0.1182(4) 0.2543(5) 1.0 Uiso 0.0081(6) 4 Nb Nb4 0.2532(4) 0.2589(11) 0.5034(6) 1.0 Uiso 0.0100(5) 4 Ag Ag1 0.07666(30) 0.2469(8) 0.98553(18) 1.0 Uiso 0.0144(5) 4 Ag Ag2 0.92054(32) 0.2542(10) 0.51562(18) 1.0 Uiso 0.0281(6) 4 O O1 0.22835(35) 0.527(4) 0.4053(7) 1.0 Uiso 0.0009(9) 4 O O2 0.76951(34) 0.504(4) 0.0922(7) 1.0 Uiso 0.0009(9) 4 O O3 0.15802(35) 0.564(4) 0.0909(7) 1.0 Uiso 0.0009(9) 4 O O4 0.84120(34) 0.617(4) 0.4099(7) 1.0 Uiso 0.0009(9) 4 O O5 0.08384(35) 0.144(4) 0.4195(7) 1.0 Uiso 0.0009(9) 4 O O6 0.92133(34) 0.130(4) 0.1051(7) 1.0 Uiso 0.0009(9) 4 O O7 0.12585(35) 0.880(4) 0.2357(7) 1.0 Uiso 0.0009(9) 4 O O8 0.87636(34) 0.877(5) 0.2496(7) 1.0 Uiso 0.0009(9) 4 O O9 0.15993(35) 0.268(5) 0.2179(6) 1.0 Uiso 0.0009(9) 4 O O10 0.83661(35) 0.251(6) 0.2771(6) 1.0 Uiso 0.0009(9) 4 O O11 -0.00288(35) 0.4958(25) 0.2382(7) 1.0 Uiso 0.0009(9) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Nb 16.0 Ag 8.0 O 44.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ag2 Nb4 O11' _chemical_formula_weight 763.35 _cell_formula_units_Z 4 # Molecular geometry 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 Nb1 O1 1.928(27) . 1_555 N Nb1 O3 1.997(28) . 1_555 N Nb1 O7 2.029(26) . 1_555 N Nb1 O8 2.411(19) . 101_445 N Nb1 O9 1.893(31) . 1_555 N Nb1 O10 1.980(25) . 101_455 N Nb1 O11 1.990(14) . 1_555 N Nb2 O2 1.988(11) . 1_555 N Nb2 O4 2.026(11) . 1_555 N Nb2 O7 2.349(14) . 101_545 N Nb2 O8 1.990(27) . 1_555 N Nb2 O9 2.038(19) . 101_555 N Nb2 O10 2.02(4) . 1_555 N Nb2 O11 2.030(7) . 1_655 N Nb3 O5 2.067(10) . 1_555 N Nb3 O6 1.873(10) . 1_455 N Nb3 O7 2.054(20) . 1_545 N Nb3 O8 2.002(22) . 1_445 N Nb3 O9 2.110(15) . 1_555 N Nb3 O10 2.047(17) . 1_455 N Nb3 O11 2.350(16) . 1_555 N Nb4 O1 2.060(20) . 1_555 N Nb4 O2 1.972(20) . 102_455 N Nb4 O3 2.042(17) . 2_565 N Nb4 O4 1.935(15) . 101_445 N Nb4 O5 1.974(11) . 1_555 N Nb4 O6 2.035(10) . 102_455 N Ag1 O1 2.574(14) . 2_565 N Ag1 O2 2.621(14) . 101_446 N Ag1 O3 2.408(21) . 1_556 N Ag1 O4 2.589(9) . 2_465 N Ag1 O5 2.578(24) . 2_555 N Ag1 O6 2.668(10) . 1_456 N Ag2 O1 2.576(13) . 101_545 N Ag2 O2 2.598(15) . 2_565 N Ag2 O3 2.714(12) . 2_665 N Ag2 O4 2.646(22) . 1_555 N Ag2 O5 2.509(10) . 1_655 N Ag2 O6 2.646(23) . 2_555 N O1 Nb1 1.928(27) . 1_555 N O1 Nb4 2.060(20) . 1_555 N O1 Ag1 2.574(14) . 2_564 N O1 Ag2 2.576(13) . 101_455 N O2 Nb2 1.988(11) . 1_555 N O2 Nb4 1.972(20) . 102_554 N O2 Ag1 2.621(14) . 101_554 N O2 Ag2 2.598(15) . 2_564 N O3 Nb1 1.997(28) . 1_555 N O3 Nb4 2.042(17) . 2_564 N O3 Ag1 2.408(21) . 1_554 N O3 Ag2 2.714(12) . 2_464 N O4 Nb2 2.026(11) . 1_555 N O4 Nb4 1.935(15) . 101_555 N O4 Ag1 2.589(9) . 2_664 N O4 Ag2 2.646(22) . 1_555 N O5 Nb3 2.067(10) . 1_555 N O5 Nb4 1.974(11) . 1_555 N O5 Ag1 2.578(24) . 2_554 N O5 Ag2 2.509(10) . 1_455 N O6 Nb3 1.873(10) . 1_655 N O6 Nb4 2.035(10) . 102_554 N O6 Ag1 2.668(10) . 1_654 N O6 Ag2 2.646(23) . 2_554 N O7 Nb1 2.029(26) . 1_555 N O7 Nb2 2.349(14) . 101_455 N O7 Nb3 2.054(20) . 1_565 N O8 Nb1 2.411(19) . 101_555 N O8 Nb2 1.990(27) . 1_555 N O8 Nb3 2.002(22) . 1_665 N O9 Nb1 1.893(31) . 1_555 N O9 Nb2 2.038(19) . 101_445 N O9 Nb3 2.110(15) . 1_555 N O10 Nb1 1.980(25) . 101_545 N O10 Nb2 2.02(4) . 1_555 N O10 Nb3 2.047(17) . 1_655 N O11 Nb1 1.990(14) . 1_555 N O11 Nb2 2.030(7) . 1_455 N O11 Nb3 2.350(16) . 1_555 N 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 O1 Nb1 O3 169.1(9) 1_555 . 1_555 N O1 Nb1 O7 101.6(11) 1_555 . 1_555 N O1 Nb1 O9 95.1(10) 1_555 . 1_555 N O1 Nb1 O10 85.8(9) 1_555 . 101_455 N O1 Nb1 O11 91.4(10) 1_555 . 1_555 N O3 Nb1 O7 87.8(11) 1_555 . 1_555 N O3 Nb1 O9 78.0(11) 1_555 . 1_555 N O3 Nb1 O10 92.2(10) 1_555 . 101_455 N O3 Nb1 O11 94.7(8) 1_555 . 1_555 N O7 Nb1 O9 154.3(9) 1_555 . 1_555 N O7 Nb1 O10 70.8(10) 1_555 . 101_455 N O7 Nb1 O11 86.8(6) 1_555 . 1_555 N O9 Nb1 O10 130.4(11) 1_555 . 101_455 N O9 Nb1 O11 73.4(5) 1_555 . 1_555 N O10 Nb1 O11 156.3(11) 101_455 . 1_555 N O2 Nb2 O4 171.0(5) 1_555 . 1_555 N O2 Nb2 O7 80.8(4) 1_555 . 101_545 N O2 Nb2 O8 101.2(7) 1_555 . 1_555 N O2 Nb2 O9 87.4(5) 1_555 . 101_555 N O2 Nb2 O10 87.4(7) 1_555 . 1_555 N O2 Nb2 O11 82.1(4) 1_555 . 1_655 N O4 Nb2 O7 90.2(5) 1_555 . 101_545 N O4 Nb2 O8 85.3(7) 1_555 . 1_555 N O4 Nb2 O9 88.9(5) 1_555 . 101_555 N O4 Nb2 O10 88.9(8) 1_555 . 1_555 N O4 Nb2 O11 104.79(34) 1_555 . 1_655 N O7 Nb2 O8 138.8(6) 101_545 . 1_555 N O7 Nb2 O9 67.6(9) 101_545 . 101_555 N O7 Nb2 O10 63.7(6) 101_545 . 1_555 N O7 Nb2 O11 135.3(8) 101_545 . 1_655 N O8 Nb2 O9 71.3(8) 1_555 . 101_555 N O8 Nb2 O10 156.64(32) 1_555 . 1_555 N O8 Nb2 O11 85.1(5) 1_555 . 1_655 N O9 Nb2 O10 131.3(7) 101_555 . 1_555 N O9 Nb2 O11 151.8(7) 101_555 . 1_655 N O10 Nb2 O11 74.5(5) 1_555 . 1_655 N O5 Nb3 O6 173.0(9) 1_555 . 1_455 N O5 Nb3 O7 93.9(6) 1_555 . 1_545 N O5 Nb3 O8 100.5(6) 1_555 . 1_445 N O5 Nb3 O9 92.9(4) 1_555 . 1_555 N O5 Nb3 O10 87.9(4) 1_555 . 1_455 N O5 Nb3 O11 90.3(7) 1_555 . 1_555 N O6 Nb3 O7 92.1(6) 1_455 . 1_545 N O6 Nb3 O8 83.5(6) 1_455 . 1_445 N O6 Nb3 O9 85.6(5) 1_455 . 1_555 N O6 Nb3 O10 87.8(4) 1_455 . 1_455 N O6 Nb3 O11 83.0(8) 1_455 . 1_555 N O7 Nb3 O8 85.0(7) 1_545 . 1_445 N O7 Nb3 O9 72.3(9) 1_545 . 1_555 N O7 Nb3 O10 157.7(11) 1_545 . 1_455 N O7 Nb3 O11 134.7(6) 1_545 . 1_555 N O8 Nb3 O9 154.3(9) 1_445 . 1_555 N O8 Nb3 O10 72.9(11) 1_445 . 1_455 N O8 Nb3 O11 138.4(6) 1_445 . 1_555 N O9 Nb3 O10 129.9(12) 1_555 . 1_455 N O9 Nb3 O11 62.4(8) 1_555 . 1_555 N O10 Nb3 O11 67.4(10) 1_455 . 1_555 N O1 Nb4 O2 177.2(5) 1_555 . 102_455 N O1 Nb4 O3 84.4(7) 1_555 . 2_565 N O1 Nb4 O4 89.4(8) 1_555 . 101_445 N O1 Nb4 O5 90.8(7) 1_555 . 1_555 N O1 Nb4 O6 93.5(7) 1_555 . 102_455 N O2 Nb4 O3 96.0(7) 102_455 . 2_565 N O2 Nb4 O4 90.3(8) 102_455 . 101_445 N O2 Nb4 O5 86.4(7) 102_455 . 1_555 N O2 Nb4 O6 89.3(7) 102_455 . 102_455 N O3 Nb4 O4 173.8(10) 2_565 . 101_445 N O3 Nb4 O5 88.1(6) 2_565 . 1_555 N O3 Nb4 O6 87.5(6) 2_565 . 102_455 N O4 Nb4 O5 92.0(6) 101_445 . 1_555 N O4 Nb4 O6 92.9(5) 101_445 . 102_455 N O5 Nb4 O6 173.5(6) 1_555 . 102_455 N Nb1 O1 Nb4 133.2(11) 1_555 . 1_555 N Nb2 O2 Nb4 136.1(10) 1_555 . 102_554 N Nb1 O3 Nb4 128.7(9) 1_555 . 2_564 N Nb2 O4 Nb4 138.7(7) 1_555 . 101_555 N Nb3 O5 Nb4 131.1(6) 1_555 . 1_555 N Nb3 O6 Nb4 138.1(7) 1_655 . 102_554 N Nb1 O7 Nb2 104.5(5) 1_555 . 101_455 N Nb1 O7 Nb3 149.7(9) 1_555 . 1_565 N Nb2 O7 Nb3 102.5(11) 101_455 . 1_565 N Nb2 O8 Nb3 156.8(8) 1_555 . 1_665 N Nb1 O9 Nb2 119.7(7) 1_555 . 101_445 N Nb1 O9 Nb3 115.8(10) 1_555 . 1_555 N Nb2 O9 Nb3 112.0(13) 101_445 . 1_555 N Nb1 O10 Nb2 120.2(8) 101_545 . 1_555 N Nb1 O10 Nb3 117.8(18) 101_545 . 1_655 N Nb2 O10 Nb3 114.8(10) 1_555 . 1_655 N Nb1 O11 Nb2 152.6(9) 1_555 . 1_455 N Nb1 O11 Nb3 102.6(5) 1_555 . 1_555 N Nb2 O11 Nb3 102.7(5) 1_455 . 1_555 N #================================ END ========================================= #-----------------------------END OF FILE-------------------------------------#