data_2013128 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first i18 _journal_page_last i20 _publ_section_title ; NaCa~4~Nb~5~O~17~: a layered-perovskite compound A~n~B~n~O~3n+2~ ; loop_ _publ_author_name 'Z\'u\~niga, F. J.' 'Darriet, J.' _chemical_formula_moiety 'Ca4 Na Nb5 O17' _chemical_formula_sum 'Ca4 Na Nb5 O17' _chemical_formula_structural 'Ca4 Na Nb5 O17' _chemical_formula_weight 919.82 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 1 21/b' _symmetry_space_group_name_Hall '-P 2bc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, -y, -z' 'x, y-1/2, -z-1/2' _cell_length_a 7.710(2) _cell_length_b 32.350(5) _cell_length_c 5.4838(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 96.820(13) _cell_volume 1358.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 4.499 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Nb1 0.0 0.5 0.5 0.00471(4) Uani d S 1 . 1 Nb Nb2 0.5 0.5 0.5 0.00484(4) Uani d S 1 . 1 Nb Nb3 0.04653(5) 0.590626(6) 0.00067(4) 0.00465(3) Uani d . 1 . 1 Nb Nb4 0.54524(5) 0.591230(5) -0.00065(4) 0.00472(3) Uani d . 1 . 1 Nb Nb5 0.08743(5) 0.677064(6) 0.51853(4) 0.00484(3) Uani d . 1 . 1 Nb Nb6 0.59507(5) 0.677922(6) 0.52199(4) 0.00481(4) Uani d . 1 . 1 Nb Ca1 0.86245(8) 0.721758(14) 0.07847(8) 0.00756(7) Uani d . 1 . 1 Ca Ca2 0.36211(9) 0.708872(17) 0.00755(9) 0.01337(8) Uani d . 1 . 1 Ca Ca3 0.25409(8) 0.505615(15) 0.00672(11) 0.00775(10) Uani d P 0.747(3) . 1 Ca Ca4 0.29892(10) 0.594439(15) 0.49543(9) 0.00737(11) Uani d P 0.796(4) . 1 Ca Ca5 0.79183(15) 0.58280(2) 0.50277(13) 0.01099(16) Uani d P 0.457(4) . 1 Ca Na3 0.25409(8) 0.505615(15) 0.00672(11) 0.00775(10) Uani d P 0.253(3) . 2 Na Na4 0.29892(10) 0.594439(15) 0.49543(9) 0.00737(11) Uani d P 0.204(4) . 2 Na Na5 0.79183(15) 0.58280(2) 0.50277(13) 0.01099(16) Uani d P 0.543(4) . 2 Na O1 0.2470(3) 0.49542(5) 0.5794(3) 0.0087(3) Uani d . 1 . 1 O O2 -0.0183(2) 0.53477(6) 0.7908(4) 0.0089(4) Uani d . 1 . 1 O O3 0.0687(2) 0.54949(6) 0.2923(4) 0.0085(3) Uani d . 1 . 1 O O4 0.4819(3) 0.54977(6) 0.2927(4) 0.0088(3) Uani d . 1 . 1 O O5 0.5528(3) 0.53465(6) 0.7911(4) 0.0095(4) Uani d . 1 . 1 O O6 0.7926(3) 0.58549(6) 0.0716(3) 0.0104(3) Uani d . 1 . 1 O O7 0.2891(3) 0.57907(5) -0.0781(3) 0.0062(2) Uani d . 1 . 1 O O8 0.0327(2) 0.61919(6) 0.7006(3) 0.0075(4) Uani d . 1 . 1 O O9 0.1189(3) 0.63377(7) 0.2103(4) 0.0095(3) Uani d . 1 . 1 O O10 0.5160(2) 0.63518(6) 0.2051(4) 0.0091(3) Uani d . 1 . 1 O O11 0.5848(3) 0.61792(6) 0.6952(3) 0.0075(4) Uani d . 1 . 1 O O12 0.8355(3) 0.66952(5) 0.4234(3) 0.0086(3) Uani d . 1 . 1 O O13 0.3353(3) 0.66849(5) 0.5878(3) 0.0081(2) Uani d . 1 . 1 O O14 0.0786(3) 0.71089(6) 0.7871(4) 0.0087(3) Uani d . 1 . 1 O O15 0.1378(2) 0.71939(6) 0.2962(4) 0.0073(3) Uani d . 1 . 1 O O16 0.5907(3) 0.72361(6) 0.3153(4) 0.0089(4) Uani d . 1 . 1 O O17 0.6363(2) 0.70373(6) 0.8102(4) 0.0098(4) Uani d . 1 . 1 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb1 0.00417(10) 0.00565(9) 0.00432(9) 0.00065(18) 0.00022(18) -0.00015(9) Nb2 0.00423(10) 0.00591(10) 0.00442(9) 0.00080(18) 0.00061(18) -0.00034(9) Nb3 0.00415(8) 0.00473(7) 0.00496(7) 0.00006(15) 0.00070(12) 0.00002(7) Nb4 0.00408(7) 0.00476(7) 0.00518(7) -0.00007(15) 0.00043(12) 0.00010(7) Nb5 0.00429(7) 0.00503(7) 0.00517(7) 0.00036(13) 0.00034(11) 0.00001(6) Nb6 0.00360(7) 0.00552(7) 0.00513(7) -0.00020(12) -0.00016(11) 0.00011(6) Ca1 0.00636(15) 0.00983(16) 0.00648(13) 0.00090(19) 0.0003(2) 0.00034(12) Ca2 0.00814(18) 0.0232(2) 0.00920(16) 0.0037(2) 0.0005(2) 0.00124(16) Ca3 0.00720(18) 0.0098(2) 0.00636(18) 0.00142(19) 0.0010(3) 0.00126(17) Ca4 0.00622(19) 0.00963(19) 0.00642(18) 0.0016(2) 0.0005(3) -0.00100(14) Ca5 0.0082(3) 0.0165(3) 0.0083(3) 0.0017(3) 0.0005(4) -0.0038(2) Na3 0.00720(18) 0.0098(2) 0.00636(18) 0.00142(19) 0.0010(3) 0.00126(17) Na4 0.00622(19) 0.00963(19) 0.00642(18) 0.0016(2) 0.0005(3) -0.00100(14) Na5 0.0082(3) 0.0165(3) 0.0083(3) 0.0017(3) 0.0005(4) -0.0038(2) O1 0.0045(6) 0.0121(7) 0.0095(6) 0.0013(7) 0.0007(7) -0.0014(5) O2 0.0098(9) 0.0088(8) 0.0075(7) -0.0017(6) 0.0033(6) -0.0028(6) O3 0.0096(8) 0.0084(9) 0.0072(8) -0.0003(6) 0.0004(6) 0.0017(6) O4 0.0104(8) 0.0083(9) 0.0083(8) 0.0031(6) 0.0023(6) 0.0025(7) O5 0.0121(9) 0.0091(8) 0.0078(7) 0.0038(6) -0.0023(6) -0.0028(6) O6 0.0045(6) 0.0190(8) 0.0079(6) 0.0018(8) 0.0015(8) -0.0004(5) O7 0.0031(5) 0.0081(6) 0.0076(5) 0.0011(7) 0.0001(8) 0.0003(5) O8 0.0075(10) 0.0075(7) 0.0069(7) -0.0013(6) -0.0010(6) 0.0028(6) O9 0.0096(7) 0.0111(9) 0.0081(8) 0.0022(6) -0.0003(6) -0.0036(7) O10 0.0091(7) 0.0088(8) 0.0089(8) -0.0001(6) 0.0008(6) -0.0036(7) O11 0.0083(10) 0.0092(7) 0.0053(6) 0.0023(6) 0.0013(6) 0.0020(6) O12 0.0035(5) 0.0128(7) 0.0095(6) 0.0016(7) -0.0005(8) -0.0008(5) O13 0.0037(5) 0.0087(6) 0.0123(6) 0.0018(7) 0.0006(9) 0.0001(5) O14 0.0095(9) 0.0107(8) 0.0060(7) 0.0016(6) 0.0011(6) -0.0010(5) O15 0.0076(9) 0.0070(7) 0.0075(7) 0.0014(5) 0.0008(6) 0.0015(5) O16 0.0095(9) 0.0101(8) 0.0074(7) 0.0020(6) 0.0009(6) 0.0011(5) O17 0.0075(8) 0.0148(9) 0.0068(7) 0.0002(6) -0.0010(5) -0.0041(6) 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 Nb1 O2 . 1.966(2) yes Nb1 O1 . 1.976(2) yes Nb1 O3 . 1.9849(19) yes Nb2 O5 . 1.965(2) yes Nb2 O1 . 1.987(2) yes Nb2 O4 . 1.9895(19) yes Nb3 O9 . 1.843(2) yes Nb3 O8 1_554 1.8963(18) yes Nb3 O6 1_455 1.984(3) yes Nb3 O7 . 1.997(2) yes Nb3 O3 . 2.100(2) yes Nb3 O2 1_554 2.151(2) yes Nb4 O10 . 1.850(2) yes Nb4 O11 1_554 1.8863(18) yes Nb4 O6 . 1.978(3) yes Nb4 O7 . 2.013(2) yes Nb4 O4 . 2.114(2) yes Nb4 O5 1_554 2.164(2) yes Nb5 O15 . 1.8401(19) yes Nb5 O14 . 1.841(2) yes Nb5 O12 1_455 1.998(2) yes Nb5 O13 . 2.000(2) yes Nb5 O8 . 2.1197(19) yes Nb5 O9 . 2.227(2) yes Nb6 O17 . 1.798(2) yes Nb6 O16 . 1.8660(19) yes Nb6 O12 . 1.980(2) yes Nb6 O13 . 2.022(2) yes Nb6 O11 . 2.1540(19) yes Nb6 O10 . 2.259(2) yes Ca1 O17 1_554 2.303(2) yes Ca1 O14 1_654 2.365(2) yes Ca1 O15 1_655 2.445(2) yes Ca1 O15 2_664 2.454(2) yes Ca1 O14 2_664 2.455(2) yes Ca1 O16 . 2.472(2) yes Ca1 O12 . 2.5287(18) yes Ca2 O17 1_554 2.398(2) yes Ca2 O15 . 2.398(2) yes Ca2 O16 2_664 2.414(2) yes Ca2 O16 . 2.446(2) yes Ca2 O14 1_554 2.506(2) yes Ca2 O13 1_554 2.6428(18) yes Ca2 O10 . 2.989(2) yes Ca2 O9 . 3.094(2) yes Ca2 O17 2_664 3.277(2) yes Ca2 O13 . 3.4363(19) no Ca3 O1 1_554 2.366(2) yes Ca3 O5 3_666 2.367(2) yes Ca3 O2 3_566 2.383(2) yes Ca3 O7 . 2.4050(17) yes Ca3 O4 . 2.644(2) yes Ca3 O3 . 2.644(2) yes Ca3 O5 1_554 2.659(2) yes Ca3 O2 1_554 2.678(2) yes Ca3 O6 3_665 2.9577(19) yes Ca3 O1 . 3.157(2) yes Ca3 O4 3_665 3.304(2) yes Ca3 O3 3_565 3.318(2) yes Ca4 O7 1_556 2.3904(17) yes Ca4 O4 . 2.408(2) yes Ca4 O3 . 2.427(2) yes Ca4 O13 . 2.4319(17) yes Ca4 O11 . 2.497(2) yes Ca4 O9 . 2.532(2) yes Ca4 O8 . 2.552(2) yes Ca4 O10 . 2.559(2) yes Ca4 O7 . 3.1835(17) yes Ca4 O1 . 3.2138(18) yes Ca4 O5 . 3.332(2) yes Ca4 O2 . 3.348(2) yes Ca5 O11 . 2.320(2) yes Ca5 O8 1_655 2.343(2) yes Ca5 O6 . 2.3661(19) yes Ca5 O1 3_666 2.5527(18) yes Ca5 O4 . 2.752(2) yes Ca5 O2 1_655 2.756(2) yes Ca5 O3 1_655 2.756(2) yes Ca5 O5 . 2.764(2) yes Ca5 O12 . 2.8192(18) yes Ca5 O6 1_556 3.1205(19) yes Ca5 O9 1_655 3.265(2) yes Ca5 O10 . 3.304(2) yes O1 Ca3 1_556 2.366(2) no O1 Ca5 3_666 2.5527(18) no O2 Nb3 1_556 2.151(2) no O2 Ca3 3_566 2.383(2) no O2 Ca3 1_556 2.678(2) no O2 Ca5 1_455 2.756(2) no O3 Ca5 1_455 2.756(2) no O3 Ca3 3_565 3.318(2) no O4 Ca3 3_665 3.304(2) no O5 Nb4 1_556 2.164(2) no O5 Ca3 3_666 2.367(2) no O5 Ca3 1_556 2.659(2) no O6 Nb3 1_655 1.984(2) no O6 Ca3 3_665 2.9577(19) no O6 Ca5 1_554 3.1205(19) no O7 Ca4 1_554 2.3904(17) no O8 Nb3 1_556 1.8963(18) no O8 Ca5 1_455 2.343(2) no O9 Ca5 1_455 3.265(2) no O11 Nb4 1_556 1.8863(18) no O12 Nb5 1_655 1.998(2) no O13 Ca2 1_556 2.6428(18) no O14 Ca1 1_456 2.365(2) no O14 Ca1 2_665 2.455(2) no O14 Ca2 1_556 2.506(2) no O15 Ca1 1_455 2.445(2) no O15 Ca1 2_665 2.454(2) no O16 Ca2 2_665 2.414(2) no O17 Ca1 1_556 2.303(2) no O17 Ca2 1_556 2.398(2) no O17 Ca2 2_665 3.277(2) no