#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:21:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179373 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327012
loop_
_publ_author_name
'Almudena Torres-Pardo'
'Ricardo Jiménez'
'José M. González-Calbet'
'Ester García-González'
_publ_section_title
;
 Structural Effects Behind the Low Temperature Nonconventional Relaxor
 Behavior of the Sr2NaNb5O15 Bronze
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12091
_journal_page_last               12098
_journal_paper_doi               10.1021/ic2016098
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     Sr2NaNb5O15
_chemical_formula_sum            'Na30.72 Nb160 O480 Sr65.15'
_chemical_formula_weight         28960.03
_chemical_name_common            Sr2NaNb5O15
_chemical_name_systematic        Sr2NaNb5O15
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2a -2a'
_symmetry_space_group_name_H-M   'I m 2 a'
_audit_update_record
;
2011-07-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   34.988(3)
_cell_length_b                   34.908(3)
_cell_length_c                   7.7912(1)
_cell_measurement_temperature    100
_cell_volume                     9515.9(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5405
_exptl_crystal_colour            white
_pd_meas_2theta_range_inc        0.050017
_pd_meas_2theta_range_max        145.95000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        2918
_pd_proc_2theta_range_inc        0.050017
_pd_proc_2theta_range_max        146.1098
_pd_proc_2theta_range_min        0.2598
_pd_proc_ls_prof_R_factor        3.9392
_pd_proc_ls_prof_wR_expected     1.5054
_pd_proc_ls_prof_wR_factor       5.1375
_pd_proc_wavelength              1.597030
_refine_ls_goodness_of_fit_all   11.6464
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     318
_refine_ls_R_I_factor            5.1798
_cod_data_source_file            ic2016098_si_001_1.cif
_cod_data_source_block           Sr2NaNb5O15_100K
_cod_database_code               4327012
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       9.0306
_pd_proc_ls_prof_cwr_factor      10.4725
_pd_proc_ls_prof_cwr_expected    3.0687
_pd_proc_ls_prof_chi2            11.6464
_pd_proc_ls_prof_echi2           11.6464
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z
-x,y,-z
x+1/2,y,-z
x+1/2,y+1/2,z+1/2
-x,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
O69 0.25000 -0.0146(14) 0.753(3) 0.00173 1.00000 Uiso O
O68 0.25000 0.0168(12) 0.252(3) 0.00173 1.00000 Uiso O
O67 0.1682(14) 0.5645(13) 0.752(3) 0.00173 1.00000 Uiso O
O66 0.1631(13) 0.5628(13) 0.250(3) 0.00173 1.00000 Uiso O
O65 0.2124(9) 0.5405(13) 0.538(8) 0.00173 1.00000 Uiso O
O64 0.2136(8) 0.5438(12) -0.029(7) 0.00173 1.00000 Uiso O
O63 -0.0024(13) -0.0039(15) 0.249(3) 0.00173 1.00000 Uiso O
O62 0.0497(13) 0.5811(12) 0.759(3) 0.00173 1.00000 Uiso O
O61 0.0554(15) 0.6118(12) 0.259(3) 0.00173 1.00000 Uiso O
O60 0.1045(8) 0.5715(16) 0.529(7) 0.00173 1.00000 Uiso O
O59 0.1089(8) 0.5792(15) 0.076(5) 0.00173 1.00000 Uiso O
O58 0.0413(14) 0.5409(10) 0.452(8) 0.00173 1.00000 Uiso O
O57 0.0406(13) 0.5418(9) 0.060(7) 0.00173 1.00000 Uiso O
O56 0.00000 0.6171(16) 0.50000 0.00173 1.00000 Uiso O
O55 0.00000 0.6096(19) 0.00000 0.00173 1.00000 Uiso O
O54 0.1817(10) 0.1586(12) 0.755(3) 0.00173 1.00000 Uiso O
O53 0.2060(12) 0.1602(14) 0.256(3) 0.00173 1.00000 Uiso O
O52 0.25000 0.144(2) 0.520(12) 0.00173 1.00000 Uiso O
O51 0.25000 0.1455(18) -0.031(11) 0.00173 1.00000 Uiso O
O50 0.1831(14) 0.1086(7) 0.433(6) 0.00173 1.00000 Uiso O
O49 0.1761(16) 0.1103(8) -0.026(8) 0.00173 1.00000 Uiso O
O48 0.1014(13) 0.2092(13) 0.758(3) 0.00173 1.00000 Uiso O
O47 0.0763(12) 0.1875(13) 0.263(3) 0.00173 1.00000 Uiso O
O46 0.0758(17) 0.1471(8) 0.540(7) 0.00173 1.00000 Uiso O
O45 0.0694(17) 0.1487(8) -0.058(7) 0.00173 1.00000 Uiso O
O44 0.25000 0.2592(17) 0.769(3) 0.00173 1.00000 Uiso O
O43 0.2058(12) 0.2190(9) 0.520(7) 0.00173 1.00000 Uiso O
O42 0.2146(12) 0.2139(9) -0.078(5) 0.00173 1.00000 Uiso O
O41 0.1424(9) 0.1787(17) 0.473(7) 0.00173 1.00000 Uiso O
O40 0.1443(8) 0.1803(19) 0.063(7) 0.00173 1.00000 Uiso O
O39 0.1132(10) 0.2549(6) 0.462(7) 0.00173 1.00000 Uiso O
O38 0.1042(12) 0.2529(6) 0.055(6) 0.00173 1.00000 Uiso O
O37 0.0401(9) 0.2172(13) 0.551(8) 0.00173 1.00000 Uiso O
O36 0.0372(9) 0.2093(13) -0.022(8) 0.00173 1.00000 Uiso O
O35 0.2065(11) 0.2900(9) 0.545(7) 0.00173 1.00000 Uiso O
O34 0.2114(13) 0.2914(9) -0.015(8) 0.00173 1.00000 Uiso O
O33 0.1642(13) 0.4568(12) 0.749(3) 0.00173 1.00000 Uiso O
O32 0.1442(12) 0.4513(15) 0.251(3) 0.00173 1.00000 Uiso O
O31 0.2021(15) 0.3513(13) 0.751(3) 0.00173 1.00000 Uiso O
O30 0.1024(14) 0.2975(13) 0.751(3) 0.00173 1.00000 Uiso O
O29 0.0624(13) 0.4283(13) 0.762(3) 0.00173 1.00000 Uiso O
O28 0.1430(8) 0.3261(18) 0.481(8) 0.00173 1.00000 Uiso O
O27 0.00000 0.3924(16) 0.50000 0.00173 1.00000 Uiso O
O26 0.00000 0.3884(17) 0.00000 0.00173 1.00000 Uiso O
O24 0.0370(9) 0.2950(14) 0.554(7) 0.00173 1.00000 Uiso O
O23 -0.0737(18) 0.3624(9) 0.476(8) 0.00173 1.00000 Uiso O
O21 0.1430(13) 0.5034(6) 0.570(6) 0.00173 1.00000 Uiso O
O20 0.25000 0.2424(15) 0.267(3) 0.00173 1.00000 Uiso O
O19 0.0153(11) 0.2659(11) 0.249(3) 0.00173 1.00000 Uiso O
O18 0.2022(14) 0.3576(12) 0.250(3) 0.00173 1.00000 Uiso O
O17 0.0567(15) 0.4015(13) 0.260(3) 0.00173 1.00000 Uiso O
O16 0.0820(14) 0.3146(16) 0.248(3) 0.00173 1.00000 Uiso O
O22 0.2169(8) 0.4517(11) 0.459(8) 0.00173 1.00000 Uiso O
O15 0.2128(8) 0.4619(12) 0.062(9) 0.00173 1.00000 Uiso O
O14 0.1359(11) 0.5031(6) -0.014(6) 0.00173 1.00000 Uiso O
O13 0.1066(8) 0.4333(17) 0.567(7) 0.00173 1.00000 Uiso O
O12 0.1099(7) 0.4213(15) -0.008(8) 0.00173 1.00000 Uiso O
O10 0.0388(15) 0.4646(10) 0.440(8) 0.00173 1.00000 Uiso O
O9 0.0397(14) 0.4644(10) 0.056(7) 0.00173 1.00000 Uiso O
O8 0.1747(17) 0.3959(8) 0.518(8) 0.00173 1.00000 Uiso O
O7 0.1697(15) 0.3946(7) 0.003(8) 0.00173 1.00000 Uiso O
O6 0.25000 0.3629(19) 0.565(10) 0.00173 1.00000 Uiso O
O5 0.25000 0.3674(18) 0.031(10) 0.00173 1.00000 Uiso O
O3 0.0651(14) 0.3573(8) -0.038(7) 0.00173 1.00000 Uiso O
O2 0.1397(8) 0.3405(14) 0.059(7) 0.00173 1.00000 Uiso O
O1 0.0409(10) 0.2907(14) -0.033(8) 0.00173 1.00000 Uiso O
Nb24 0.1951(6) 0.1622(6) 0.508(3) 0.00312 1.00000 Uiso Nb
Nb23 0.1965(5) 0.1621(6) 0.002(2) 0.00312 1.00000 Uiso Nb
Nb22 0.0917(6) 0.1986(6) 0.018(2) 0.00312 1.00000 Uiso Nb
Nb21 0.0927(5) 0.2019(6) 0.504(3) 0.00312 1.00000 Uiso Nb
Nb20 0.0944(6) 0.3076(6) 0.003(2) 0.00312 1.00000 Uiso Nb
Nb19 0.0516(6) 0.5939(5) 0.506(3) 0.00312 1.00000 Uiso Nb
Nb18 0.0554(6) 0.5941(6) 0.011(3) 0.00312 1.00000 Uiso Nb
Nb17 0.1595(6) 0.5565(6) 0.502(2) 0.00312 1.00000 Uiso Nb
Nb16 0.1594(6) 0.5568(6) 0.004(2) 0.00312 1.00000 Uiso Nb
Nb15 0.0529(6) 0.4138(6) 0.513(3) 0.00312 1.00000 Uiso Nb
Nb14 0.0909(5) 0.3068(6) 0.500(3) 0.00312 1.00000 Uiso Nb
Nb13 0.1970(6) 0.3434(6) 0.502(3) 0.00312 1.00000 Uiso Nb
Nb12 0.00000 0.2562(8) 0.50000 0.00312 1.00000 Uiso Nb
Nb11 0.00000 0.2523(8) 0.00000 0.00312 1.00000 Uiso Nb
Nb10 0.1593(6) 0.4501(6) 0.499(2) 0.00312 1.00000 Uiso Nb
Nb9 0.1590(6) 0.4498(6) 0.003(3) 0.00312 1.00000 Uiso Nb
Nb8 0.25000 -0.0021(7) 0.006(3) 0.00312 1.00000 Uiso Nb
Nb7 0.25000 0.5009(7) 0.001(3) 0.00312 1.00000 Uiso Nb
Nb6 0.00000 0.0039(9) 0.00000 0.00312 1.00000 Uiso Nb
Nb5 0.00000 0.5033(8) 0.00000 0.00312 1.00000 Uiso Nb
Nb4 0.0542(6) 0.4121(5) 0.010(3) 0.00312 1.00000 Uiso Nb
Nb3 0.1963(5) 0.3441(6) 0.009(3) 0.00312 1.00000 Uiso Nb
Nb2 0.25000 0.2552(9) 0.515(3) 0.00312 1.00000 Uiso Nb
Nb1 0.25000 0.2519(8) 0.018(2) 0.00312 1.00000 Uiso Nb
Sr14 0.25000 0.586(2) 0.701(10) 0.00583 0.57856 Uiso Sr
Na14 0.25000 0.586(2) 0.701(10) 0.00583 0.42144 Uiso Na
Sr13 0.25000 0.5889(19) 0.260(10) 0.00583 0.88142 Uiso Sr
Na13 0.25000 0.5889(19) 0.260(10) 0.00583 0.11858 Uiso Na
Sr12 0.25000 0.422(2) 0.746(17) 0.00583 0.49316 Uiso Sr
Na12 0.25000 0.422(2) 0.746(17) 0.00583 0.50684 Uiso Na
Sr11 0.25000 0.411(3) 0.281(16) 0.00583 0.46030 Uiso Sr
Na11 0.25000 0.411(3) 0.281(16) 0.00583 0.53970 Uiso Na
Sr10 0.0905(14) 0.5215(14) 0.745(10) 0.00583 0.54748 Uiso Sr
Na10 0.0905(14) 0.5215(14) 0.745(10) 0.00583 0.45252 Uiso Na
Sr9 0.0877(12) 0.5088(15) 0.260(8) 0.00583 0.79420 Uiso Sr
Na9 0.0877(12) 0.5088(15) 0.260(8) 0.00583 0.20580 Uiso Na
Na8 0.0055(13) 0.1650(15) 0.220(8) 0.00583 0.09484 Uiso Na
Sr8 0.0055(13) 0.1650(15) 0.220(8) 0.00583 0.90516 Uiso Sr
Sr7 0.0134(13) 0.3361(13) 0.255(10) 0.00583 0.75903 Uiso Sr
Na7 0.0134(13) 0.3361(13) 0.255(10) 0.00583 0.24097 Uiso Na
Sr6 0.1684(10) 0.2523(17) 0.757(8) 0.00583 0.89482 Uiso Sr
Na6 0.1684(10) 0.2523(17) 0.757(8) 0.00583 0.10518 Uiso Na
Sr5 0.1623(12) 0.2644(13) 0.235(8) 0.00583 0.78814 Uiso Sr
Na5 0.1623(12) 0.2644(13) 0.235(8) 0.00583 0.21186 Uiso Na
Na4 0.1259(20) 0.3793(19) 0.746(12) 0.00589 0.41073 Uiso Na
Sr4 0.1259(20) 0.3793(19) 0.746(12) 0.00589 0.56927 Uiso Sr
Na3 0.1254(20) 0.3774(19) 0.239(10) 0.00589 0.42704 Uiso Na
Sr3 0.1254(20) 0.3774(19) 0.239(10) 0.00589 0.57296 Uiso Sr
Sr2 0.1237(16) 0.1257(14) 0.740(8) 0.00589 0.48006 Uiso Sr
Na2 0.1237(16) 0.1257(14) 0.740(8) 0.00589 0.52294 Uiso Na
Sr1 0.1281(16) 0.1254(15) 0.249(8) 0.00589 0.62747 Uiso Sr
Na1 0.1281(16) 0.1254(15) 0.249(8) 0.00589 0.37253 Uiso Na
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
Nb 0.70540 V.F._Sears_Neutron_News_3_26_(1992)
Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992)
Na 0.36300 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Nb14 O28 O24 5.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb14 O28 1.9491
