#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012967.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_2012967 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i138 _journal_page_last i140 _publ_section_title ; Tetrastrontium dimanganese copper nonaoxide, Sr~4~Mn~2~CuO~9~ ; loop_ _publ_author_name 'El Abed, Ahmed' 'Gaudin, Etienne' 'Darriet, Jacques' _chemical_formula_sum 'Cu0.91 Mn2.09 O9 Sr4' _chemical_formula_structural 'Sr4 Mn2 Cu O9' _chemical_formula_weight 667.9 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 3 2 1' _symmetry_space_group_name_Hall 'P 3 2"' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 y,x,-z 4 -x+y,-x,z 5 -x,-x+y,-z 6 x-y,-y,-z _cell_length_a 9.5817(2) _cell_length_b 9.5817(2) _cell_length_c 7.8290(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 622.48(2) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _cell_measurement_pressure ? _exptl_crystal_density_diffrn 5.337 _diffrn_ambient_temperature 293 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_occupancy _atom_site_type_symbol Sr1 0.32498(17) 0.0 0.5 0.0158(4) Uani 1 Sr Sr2 0.36024(12) 0.0 0.0 0.0083(4) Uani 1 Sr Sr3 0.02373(13) 0.68803(11) 0.75067(7) 0.0102(3) Uani 1 Sr Mn1 0.0 0.0 0.3366(2) 0.0072(4) Uani 1 Mn Mn2 0.666667 0.333333 0.4326(2) 0.0146(5) Uani 1 Mn Mn3 0.666667 0.333333 0.1028(3) 0.0103(4) Uani 1 Mn Cu1 0.0544(4) 0.0544(4) 0.0 0.0154(11) Uani 0.33333 Cu Cu2 0.7176(4) 0.3365(3) 0.7644(3) 0.0046(5) Uiso 0.287(2) Cu Mn2p 0.666667 0.333333 0.8096(17) 0.0046(5) Uiso 0.139(7) Mn O1 0.8470(10) 0.0 0.5 0.010(2) Uani 1 O O2 0.0060(8) 0.1630(8) 0.1997(6) 0.020(2) Uani 1 O O3a 0.5118(10) 0.3304(9) 0.5605(8) 0.0306(17) Uiso 0.860(9) O O3b 0.549(5) 0.180(4) 0.636(4) 0.0306(17) Uiso 0.140(9) O O4 0.6837(7) 0.1816(7) 0.9630(5) 0.011(2) Uani 1 O O5 0.5171(8) 0.1694(9) 0.2621(5) 0.010(2) Uani 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 _atom_site_aniso_type_symbol Sr1 0.0143(3) 0.0249(6) 0.0119(4) 0.0124(3) 0.0041(2) 0.0083(4) Sr Sr2 0.0072(4) 0.0092(6) 0.0092(3) 0.0046(3) -0.0015(2) -0.0030(4) Sr Sr3 0.0120(4) 0.0109(4) 0.0097(3) 0.0072(4) 0.0000(2) 0.0019(3) Sr Mn1 0.0091(6) 0.0091(6) 0.0034(6) 0.0045(3) 0.0 0.0 Mn Mn2 0.0172(7) 0.0172(7) 0.0093(7) 0.0086(4) 0.0 0.0 Mn Mn3 0.0070(4) 0.0070(4) 0.0171(8) 0.0035(2) 0.0 0.0 Mn Cu1 0.0229(14) 0.0229(14) 0.0094(12) 0.0181(14) -0.0003(6) 0.0003(6) Cu O1 0.009(3) 0.012(3) 0.010(3) 0.0061(16) 0.0007(13) 0.001(3) O O2 0.015(2) 0.024(3) 0.027(2) 0.014(2) 0.008(2) 0.022(2) O O4 0.010(3) 0.011(2) 0.018(2) 0.009(2) -0.0001(19) -0.002(2) O O5 0.007(3) 0.014(3) 0.008(2) 0.004(2) 0.0007(17) 0.0019(18) O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr1 O1 . 2_545 2.698(2) no Sr1 O1 . 4_665 2.698(12) no Sr1 O2 . 3_556 2.834(6) no Sr1 O2 . 4_555 2.834(8) no Sr1 O3a . . 2.790(7) no Sr1 O3a . 2_655 2.900(8) no Sr1 O3a . 5_656 2.900(14) no Sr1 O3a . 6_556 2.790(8) no Sr1 O3b . . 2.24(3) no Sr1 O3b . 6_556 2.24(5) no Sr1 O5 . . 2.550(5) no Sr1 O5 . 6_556 2.550(8) no Sr2 O2 . 3_555 2.475(7) no Sr2 O2 . 4_555 2.475(9) no Sr2 O4 . 1_554 2.707(6) no Sr2 O4 . 3_546 2.648(6) no Sr2 O4 . 4_664 2.648(6) no Sr2 O4 . 6_556 2.707(10) no Sr2 O5 . . 2.582(5) no Sr2 O5 . 6_555 2.582(7) no Sr3 O1 . 2_555 2.563(6) no Sr3 O2 . 3_566 2.674(7) no Sr3 O2 . 6_566 2.767(12) no Sr3 O3a . 4_565 2.447(8) no Sr3 O3a . 6_566 2.919(9) no Sr3 O3b . 2_555 2.83(5) no Sr3 O4 . 2_555 2.510(5) no Sr3 O4 . 3_557 2.716(5) no Sr3 O5 . 3_556 2.632(10) no Sr3 O5 . 6_566 2.697(10) no Mn1 Mn1 . 3_556 2.559(2) yes Mn1 Cu1 . . 2.6863(16) yes Mn1 Cu1 . 2_555 2.6863(18) no Mn1 Cu1 . 4_555 2.6863(18) no Mn1 O1 . 1_455 1.946(7) yes Mn1 O1 . 2_545 1.946(7) no Mn1 O1 . 4_665 1.946(5) no Mn1 O2 . . 1.871(8) yes Mn1 O2 . 2_555 1.871(6) no Mn1 O2 . 4_555 1.871(10) no Mn2 Mn3 . . 2.582(3) yes Mn2 Cu2 . . 2.641(3) yes Mn2 Cu2 . 2_655 2.641(3) no Mn2 Cu2 . 4_665 2.641(3) no Mn2 Mn2p . . 2.955(16) no Mn2 O3a . . 1.777(9) yes Mn2 O3a . 2_655 1.777(12) no Mn2 O3a . 4_665 1.777(8) no Mn2 O3b . . 2.08(3) no Mn2 O3b . 2_655 2.08(4) no Mn2 O3b . 4_665 2.08(5) no Mn2 O5 . . 2.013(5) yes Mn2 O5 . 2_655 2.013(8) no Mn2 O5 . 4_665 2.013(8) no Mn3 Mn2 . . 2.582(3) no Mn3 Cu2 . 1_554 2.691(3) yes Mn3 Cu2 . 2_654 2.691(3) no Mn3 Cu2 . 4_664 2.691(3) no Mn3 Mn2p . 1_554 2.292(16) yes Mn3 O4 . 1_554 1.891(7) yes Mn3 O4 . 2_654 1.891(6) no Mn3 O4 . 4_664 1.891(9) no Mn3 O5 . . 1.956(5) yes Mn3 O5 . 2_655 1.956(8) no Mn3 O5 . 4_665 1.956(8) no Cu1 Mn1 . . 2.6863(16) no Cu1 Mn1 . 3_555 2.6863(16) no Cu1 Cu1 . 2_555 0.903(5) no Cu1 Cu1 . 4_555 0.903(5) no Cu1 O2 . . 2.055(8) yes Cu1 O2 . 2_555 2.582(6) yes Cu1 O2 . 3_555 2.055(8) no Cu1 O2 . 4_555 2.077(9) yes Cu1 O2 . 5_555 2.077(9) no Cu1 O2 . 6_555 2.582(6) no Cu2 Mn2 . . 2.641(3) no Cu2 Mn3 . 1_556 2.691(3) no Cu2 Cu2 . 2_655 0.820(6) no Cu2 Cu2 . 4_665 0.820(5) no Cu2 Mn2p . . 0.593(10) no Cu2 O3a . . 2.513(10) yes Cu2 O3a . 2_655 2.069(10) yes Cu2 O3a . 4_665 2.046(7) yes Cu2 O3b . . 1.86(3) no Cu2 O3b . 2_655 1.33(3) no Cu2 O3b . 4_665 1.95(6) no Cu2 O4 . . 2.060(6) yes Cu2 O4 . 2_655 2.082(6) yes Cu2 O4 . 4_665 2.545(9) yes Mn2p Mn2 . . 2.955(16) no Mn2p Mn3 . 1_556 2.292(16) no Mn2p Cu2 . . 0.593(10) no Mn2p Cu2 . 2_655 0.593(10) no Mn2p Cu2 . 4_665 0.593(10) no Mn2p O3a . . 2.444(15) no Mn2p O3a . 2_655 2.444(16) no Mn2p O3a . 4_665 2.444(14) no Mn2p O3b . . 1.90(3) yes Mn2p O3b . 2_655 1.90(4) no Mn2p O3b . 4_665 1.90(5) no Mn2p O4 . . 1.952(12) yes Mn2p O4 . 2_655 1.953(11) no Mn2p O4 . 4_665 1.953(13) no