#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014414.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_2014414 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first i1 _journal_page_last i2 _publ_section_title ; Na~1.50~Mn~2.48~Al~0.85~(PO~4~)~3~, a new synthetic alluaudite-type compound ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name "Hatert, Fr\'ed\'eric" _chemical_formula_moiety 'Na1.50 Mn2.48 Al0.85 (P O4)3' _chemical_formula_sum 'Al0.85 Mn2.48 Na1.5 O12 P3' _[local]_cod_chemical_formula_sum_orig 'Al0.85 Mn2.48 Na1.50 O12 P3' _chemical_formula_structural 'Na1.50 Mn2.48 Al0.85 (P O4)3' _chemical_formula_analytical 'Na1.453 Mn2.518 Al0.772 P3.039 O12' _chemical_formula_iupac 'Na1.50 Mn2.48 Al0.85 (P O4)3' _chemical_formula_weight 468.76 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.9816(10) _cell_length_b 12.5387(13) _cell_length_c 6.4407(10) _cell_angle_alpha 90.00 _cell_angle_beta 114.621(8) _cell_angle_gamma 90.00 _cell_volume 879.64(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.614 _diffrn_ambient_temperature 293(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_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 Na1 0.5000 0.0000 0.0000 0.0268(5) Uani d SP 0.619(8) . . Na Mn1 0.5000 0.0000 0.0000 0.0268(5) Uani d SP 0.381(7) . . Mn Na2 0.0000 -0.0207(2) 0.2500 0.0329(9) Uani d SP 0.891(10) . . Na Mn3 0.0000 0.26627(6) 0.2500 0.0144(3) Uani d SP 0.908(4) . . Mn Mn4 0.27572(5) 0.65456(5) 0.35763(10) 0.0137(2) Uani d P 0.573(6) . . Mn Al4 0.27572(5) 0.65456(5) 0.35763(10) 0.0137(2) Uani d P 0.427(6) . . Al P1 0.0000 -0.28457(9) 0.2500 0.0158(3) Uani d S 1 . . P P2 0.23711(7) -0.10611(7) 0.13087(13) 0.0154(2) Uani d . 1 . . P O1 0.4524(2) 0.71353(19) 0.5356(4) 0.0183(5) Uani d . 1 . . O O2 0.0959(3) 0.6397(2) 0.2321(5) 0.0422(9) Uani d . 1 . . O O3 0.3317(3) 0.6633(2) 0.0992(4) 0.0290(7) Uani d . 1 . . O O4 0.1268(2) 0.4078(2) 0.3175(5) 0.0266(6) Uani d . 1 . . O O5 0.2279(2) 0.8255(2) 0.3217(4) 0.0282(6) Uani d . 1 . . O O6 0.3272(3) 0.5010(2) 0.3849(5) 0.0291(6) Uani d . 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 Na1 0.0365(9) 0.0114(7) 0.0133(7) 0.0006(5) -0.0087(5) 0.0001(4) Mn1 0.0365(9) 0.0114(7) 0.0133(7) 0.0006(5) -0.0087(5) 0.0001(4) Na2 0.0203(13) 0.0427(17) 0.0256(14) 0.000 -0.0004(10) 0.000 Mn3 0.0138(4) 0.0111(4) 0.0198(4) 0.000 0.0085(3) 0.000 Mn4 0.0114(3) 0.0172(3) 0.0119(3) 0.0032(2) 0.0043(2) -0.0002(2) Al4 0.0114(3) 0.0172(3) 0.0119(3) 0.0032(2) 0.0043(2) -0.0002(2) P1 0.0201(6) 0.0129(5) 0.0087(5) 0.000 0.0005(4) 0.000 P2 0.0124(4) 0.0194(4) 0.0104(4) 0.0005(3) 0.0007(3) -0.0044(3) O1 0.0181(11) 0.0202(12) 0.0129(10) 0.0059(10) 0.0028(9) -0.0034(9) O2 0.051(2) 0.0318(16) 0.0305(16) 0.0162(14) 0.0036(15) -0.0178(13) O3 0.0380(16) 0.0233(14) 0.0157(12) -0.0103(12) 0.0011(11) -0.0062(10) O4 0.0155(12) 0.0193(12) 0.0413(16) 0.0034(10) 0.0083(11) 0.0074(11) O5 0.0226(13) 0.0408(16) 0.0183(13) 0.0028(12) 0.0056(10) 0.0036(11) O6 0.0230(14) 0.0337(15) 0.0218(13) -0.0123(12) 0.0006(10) 0.0083(11) 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 Na1 O2 7 2.278(3) ? Na1 O2 3_545 2.278(3) ? Na1 O4 7 2.288(2) ? Na1 O4 3_545 2.288(2) ? Na1 O4 8 2.552(3) ? Na1 O4 4_545 2.552(3) ? Na1 O2 8 3.003(4) ? Na1 O2 4_545 3.003(4) ? Na1 P1 7_545 3.1447(10) ? Na1 P1 3 3.1447(10) ? Na1 Mn1 2_654 3.2204(5) ? Na1 Mn1 2_655 3.2204(5) ? Na2 O6 7_556 2.413(3) ? Na2 O6 8_455 2.413(3) ? Na2 O6 4_545 2.572(3) ? Na2 O6 3_445 2.572(3) ? Na2 O1 8_455 2.725(3) ? Na2 O1 7_556 2.725(3) ? Na2 O3 4_545 2.949(4) ? Na2 O3 3_445 2.949(4) ? Na2 Na2 5_556 3.2618(10) ? Na2 Na2 5 3.2618(10) ? Na2 Mn4 8_455 3.2814(16) ? Na2 Al4 8_455 3.2814(16) ? Mn3 O1 3_445 2.241(2) ? Mn3 O1 4_545 2.241(2) ? Mn3 O3 3_445 2.246(3) ? Mn3 O3 4_545 2.246(3) ? Mn3 O4 . 2.257(3) ? Mn3 O4 2 2.257(3) ? Mn3 Na1 4 3.3439(7) ? Mn3 Na1 3_455 3.3439(7) ? Mn4 O2 . 1.970(3) ? Mn4 O6 . 2.007(3) ? Mn4 O3 . 2.041(3) ? Mn4 O1 . 2.078(2) ? Mn4 O5 7_566 2.098(3) ? Mn4 O5 . 2.206(3) ? Mn4 Mn4 7_566 3.2268(12) ? Mn4 Na2 7_556 3.2814(16) ? Mn4 Na1 3_455 3.6925(7) ? P1 O2 2_545 1.531(3) ? P1 O2 1_545 1.531(3) ? P1 O1 7_556 1.539(2) ? P1 O1 8_455 1.539(2) ? P1 Na1 3_445 3.1447(10) ? P1 Na1 4_545 3.1447(10) ? P2 O6 4_545 1.531(3) ? P2 O4 4_545 1.533(3) ? P2 O5 1_545 1.540(3) ? P2 O3 7 1.540(2) ? P2 Na2 5 3.2877(16) ? P2 Na1 2_655 3.3323(9) ? O1 P1 7_556 1.539(2) ? O1 Mn3 3 2.241(2) ? O1 Na2 7_556 2.725(3) ? O2 P1 1_565 1.531(3) ? O2 Na1 3_455 2.278(3) ? O2 Mn1 3_455 2.278(3) ? O2 Na1 4 3.003(4) ? O3 P2 7 1.540(2) ? O3 Mn3 3 2.246(3) ? O3 Na2 3 2.949(4) ? O4 P2 4 1.533(3) ? O4 Na1 3_455 2.288(2) ? O4 Mn1 3_455 2.288(2) ? O4 Na1 4 2.552(3) ? O5 P2 1_565 1.540(3) ? O5 Al4 7_566 2.098(3) ? O5 Mn4 7_566 2.098(3) ? O6 P2 4 1.531(3) ? O6 Na2 7_556 2.413(3) ? O6 Na2 3 2.572(3) ? _cod_database_code 2014414