data_2012071 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 784 _journal_page_last 786 _publ_section_title ; Monoclinic superstructure of SrMgF~4~ with perovskite-type slabs ; loop_ _publ_author_name 'Ishizawa, Nobuo' 'Suda, Katsumi' 'Etschmann, Barbara E.' 'Oya, Takashi' 'Kodama, Nobuhiro' _chemical_formula_sum 'Sr Mg F4' _chemical_formula_structural 'Sr Mg F4' _chemical_formula_weight 187.92 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 1 21' _symmetry_space_group_name_Hall 'P 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z _cell_length_a 7.8249(8) _cell_length_b 7.4930(7) _cell_length_c 16.9248(17) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 105.041(11) _cell_volume 958.34(17) _cell_formula_units_Z 12 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 3.907 _diffrn_ambient_temperature 298 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_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr1 .18015(12) .2084(2) 0.51587(7) .0138(4) Uani ? ? 1.00000 ? ? Sr2 .33110(9) .81636(15) 0.67731(9) .0124(3) Uani ? ? 1.00000 ? ? Sr3 .83449(8) .83076(12) 0.33420(8) .0089(3) Uani ? ? 1.00000 ? ? Sr4 .66509(10) .16189(12) 1/2 .0090(3) Uani ? ? 1.00000 ? ? Sr5 .83511(9) .83651(17) 0.67013(8) .0128(4) Uani ? ? 1.00000 ? ? Sr6 .31952(10) .77828(12) 0.35089(7) .0113(4) Uani ? ? 1.00000 ? ? Mg1 .5423(3) .6592(4) 0.52297(16) .0075(10) Uani ? ? 1.00000 ? ? Mg2 .5403(3) .6683(3) 0.19079(16) .0076(10) Uani ? ? 1.00000 ? ? Mg3 .4568(3) .3296(3) 0.35532(16) .0071(10) Uani ? ? 1.00000 ? ? Mg4 .0379(3) .6634(4) 0.52280(15) .0076(10) Uani ? ? 1.00000 ? ? Mg5 .0432(3) .6633(3) 0.19041(16) .0072(9) Uani ? ? 1.00000 ? ? Mg6 .9579(3) .3290(3) 0.35714(16) .0071(10) Uani ? ? 1.00000 ? ? F1 .5964(5) .8285(6) 0.4314(3) .0124(18) Uani ? ? 1.00000 ? ? F2 .5008(6) .4286(5) 0.4660(3) .0133(17) Uani ? ? 1.00000 ? ? F3 .5905(6) .8897(5) 0.5874(3) .0129(19) Uani ? ? 1.00000 ? ? F4 .4749(6) .5519(5) 0.6293(3) .019(2) Uani ? ? 1.00000 ? ? F5 .5656(6) .8222(6) 0.0958(3) .015(2) Uani ? ? 1.00000 ? ? F6 .5779(6) .8994(5) 0.2561(3) .013(2) Uani ? ? 1.00000 ? ? F7 .5463(5) .5698(5) 0.3029(2) .0135(18) Uani ? ? 1.00000 ? ? F8 .4114(6) .2036(6) 0.2564(3) .016(2) Uani ? ? 1.00000 ? ? F9 .3749(5) .0934(5) 0.4186(3) .0127(18) Uani ? ? 1.00000 ? ? F10 .7898(5) .6663(7) 0.5418(3) .016(2) Uani ? ? 1.00000 ? ? F11 .2826(5) .6224(6) 0.2042(3) .018(2) Uani ? ? 1.00000 ? ? F12 .2190(5) .3753(6) 0.3670(3) .018(2) Uani ? ? 1.00000 ? ? F13 .0584(5) .7965(6) 0.4248(3) .0143(19) Uani ? ? 1.00000 ? ? F14 .9613(6) .4252(5) 0.4700(3) .0156(19) Uani ? ? 1.00000 ? ? F15 .1094(5) .9048(5) 0.5835(3) .0118(19) Uani ? ? 1.00000 ? ? F16 .9534(5) .4351(5) 0.1329(3) .0162(18) Uani ? ? 1.00000 ? ? F17 .0965(5) .8283(5) 0.0972(3) .0109(18) Uani ? ? 1.00000 ? ? F18 .1196(6) .8921(5) 0.2565(3) .0129(18) Uani ? ? 1.00000 ? ? F19 .9808(5) .5533(5) 0.2970(3) .0144(18) Uani ? ? 1.00000 ? ? F20 .9274(6) .1631(6) 0.2637(3) .012(2) Uani ? ? 1.00000 ? ? F21 .9246(5) .0993(5) 0.4220(3) .0089(17) Uani ? ? 1.00000 ? ? F22 .2901(6) .6563(7) 0.5101(3) .021(2) Uani ? ? 1.00000 ? ? F23 .8038(5) .7162(6) 0.1893(3) .015(2) Uani ? ? 1.00000 ? ? F24 .6963(5) .2872(6) 0.3586(3) .016(2) Uani ? ? 1.00000 ? ? 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 Sr1 .0076(4) .0213(5) .0131(4) .0051(3) .0012(2) .0061(2) Sr2 .0067(3) .0165(3) .0145(3) .0039(2) -.0007(3) -.0068(3) Sr3 .0065(3) .0119(3) .0087(3) .0028(2) -.0004(2) -.0024(3) Sr4 .0079(3) .0110(3) .0086(3) .0030(2) .0014(3) .0020(3) Sr5 .0078(3) .0236(6) .0084(4) .0066(3) -.0008(2) -.0056(3) Sr6 .0082(4) .0157(4) .0106(4) .0043(3) -.0012(2) -.0027(3) Mg1 .0071(12) .0085(11) .0071(10) .0022(9) -.0004(8) .0000(8) Mg2 .0076(10) .0072(10) .0081(12) .0024(8) .0000(8) -.0010(9) Mg3 .0067(11) .0072(10) .0072(11) .0011(8) -.0003(9) -.0005(9) Mg4 .0066(12) .0090(12) .0068(10) .0012(9) .0007(8) .0007(8) Mg5 .0057(10) .0078(10) .0076(11) .0011(7) .0008(8) -.0003(9) Mg6 .0059(11) .0074(10) .0077(11) .0010(8) .0000(8) -.0001(9) F1 .0093(19) .015(2) .011(2) .0000(15) .0013(14) -.0010(15) F2 .020(2) .0087(17) .011(2) .0031(14) -.0013(15) -.0042(14) F3 .016(2) .0077(19) .013(2) -.0004(15) -.0023(15) -.0020(15) F4 .032(3) .0123(19) .015(2) .0100(17) .0080(18) .0035(15) F5 .016(2) .018(2) .011(2) .0044(17) .0020(16) .0026(16) F6 .019(2) .008(2) .012(2) .0052(16) .0005(16) .0012(14) F7 .019(2) .0092(18) .011(2) .0010(15) -.0012(15) .0033(13) F8 .016(2) .020(2) .012(2) .0055(17) -.0036(15) -.0042(16) F9 .017(2) .009(2) .010(2) -.0013(15) -.0031(16) -.0007(14) F10 .011(2) .019(2) .020(2) .0064(16) -.0028(16) -.0064(18) F11 .0064(18) .029(2) .020(2) .0071(15) .0008(15) -.0019(18) F12 .010(2) .026(2) .020(2) .0065(16) .0002(17) .0013(18) F13 .015(2) .018(2) .013(2) .0096(16) .0003(15) .0084(15) F14 .022(2) .0092(18) .013(2) -.0004(15) .0003(16) -.0062(15) F15 .015(2) .005(2) .015(2) .0015(15) -.0032(15) .0006(14) F16 .021(2) .0103(18) .015(2) -.0019(15) .0046(16) -.0078(15) F17 .0103(19) .013(2) .011(2) .0059(15) .0006(15) .0039(15) F18 .014(2) .010(2) .013(2) -.0003(15) -.0007(15) -.0005(14) F19 .021(2) .0085(17) .014(2) .0036(14) .0046(16) .0066(14) F20 .016(2) .011(2) .012(2) .0068(16) .0013(15) -.0034(15) F21 .0107(18) .0052(19) .0113(19) .0032(14) .0015(14) .0003(13) F22 .0076(19) .031(3) .025(3) .0084(17) .0013(16) -.001(2) F23 .0097(17) .017(2) .018(2) .0065(14) -.0002(16) -.0007(18) F24 .0050(17) .022(2) .023(2) .0051(14) .0013(16) .0067(19) 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 F5 . '2 665' 2.465(5) n Sr1 F15 . '1 545' 2.477(4) n Sr1 F21 . '1 455' 2.518(4) n Sr1 F17 . '2 565' 2.519(4) n Sr1 F9 . . 2.541(5) n Sr1 F2 . . 2.753(4) n Sr1 F14 . '1 455' 2.761(5) n Sr1 F12 . . 2.794(5) n Sr1 F23 . '2 665' 2.986(5) n Sr1 F22 . . 3.243(6) n Sr1 F13 . '1 545' 3.359(4) n Sr2 F8 . '2 665' 2.456(5) n Sr2 F6 . '2 675' 2.456(4) n Sr2 F3 . . 2.481(5) n Sr2 F20 . '2 665' 2.533(5) n Sr2 F15 . . 2.563(5) n Sr2 F16 . '2 665' 2.625(4) n Sr2 F4 . . 2.648(5) n Sr2 F5 . '2 675' 2.959(4) n Sr2 F22 . . 3.057(5) n Sr2 F24 . '2 665' 3.158(5) n Sr3 F13 . '1 655' 2.392(5) n Sr3 F21 . '1 565' 2.453(4) n Sr3 F1 . . 2.482(5) n Sr3 F18 . '1 655' 2.527(4) n Sr3 F6 . . 2.565(5) n Sr3 F23 . . 2.589(5) n Sr3 F7 . . 2.627(3) n Sr3 F20 . '1 565' 2.685(4) n Sr3 F19 . . 2.695(4) n Sr4 F5 . '2 665' 2.451(5) n Sr4 F3 . '1 545' 2.464(4) n Sr4 F17 . '2 665' 2.474(4) n Sr4 F24 . . 2.559(5) n Sr4 F21 . . 2.565(4) n Sr4 F9 . . 2.590(4) n Sr4 F14 . . 2.674(4) n Sr4 F1 . '1 545' 2.680(4) n Sr4 F2 . . 2.704(5) n Sr5 F8 . '2 665' 2.375(5) n Sr5 F20 . '2 765' 2.441(5) n Sr5 F18 . '2 675' 2.454(4) n Sr5 F3 . . 2.486(5) n Sr5 F10 . . 2.497(5) n Sr5 F15 . '1 655' 2.540(4) n Sr5 F17 . '2 675' 2.724(4) n Sr5 F16 . '2 765' 3.004(5) n Sr5 F4 . . 3.139(4) n Sr5 F11 . '2 665' 3.370(5) n Sr6 F13 . . 2.430(5) n Sr6 F1 . . 2.504(4) n Sr6 F18 . . 2.534(5) n Sr6 F6 . . 2.557(4) n Sr6 F9 . '1 565' 2.559(4) n Sr6 F11 . . 2.727(5) n Sr6 F7 . . 2.773(4) n Sr6 F22 . . 2.836(5) n Sr6 F19 . '1 455' 2.895(4) n Sr6 F12 . . 2.929(4) n Mg1 F2 . . 1.931(5) yes Mg1 F10 . . 1.950(5) yes Mg1 F1 . . 1.978(5) yes Mg1 F22 . . 1.980(5) yes Mg1 F4 . . 1.985(5) yes Mg1 F3 . . 1.994(5) yes Mg2 F4 . '2 664' 1.929(5) yes Mg2 F5 . . 1.959(5) yes Mg2 F11 . . 1.969(4) yes Mg2 F23 . . 1.999(4) yes Mg2 F6 . . 2.010(5) yes Mg2 F7 . . 2.041(5) yes Mg3 F8 . . 1.910(5) yes Mg3 F7 . . 1.966(4) yes Mg3 F24 . . 1.981(5) yes Mg3 F12 . . 1.987(5) yes Mg3 F2 . . 2.011(5) yes Mg3 F9 . . 2.025(5) yes Mg4 F13 . . 1.921(5) yes Mg4 F14 . '1 455' 1.946(5) yes Mg4 F10 . '1 455' 1.973(5) yes Mg4 F22 . . 1.999(6) yes Mg4 F16 . '2 665' 2.012(5) yes Mg4 F15 . . 2.028(5) yes Mg5 F16 . '1 455' 1.934(4) yes Mg5 F17 . . 1.981(5) yes Mg5 F11 . . 1.989(5) yes Mg5 F19 . '1 455' 1.990(5) yes Mg5 F18 . . 2.004(5) yes Mg5 F23 . '1 455' 2.013(5) yes Mg6 F19 . . 1.934(5) yes Mg6 F20 . . 1.987(5) yes Mg6 F12 . '1 655' 1.989(4) yes Mg6 F24 . . 1.989(5) yes Mg6 F21 . . 2.000(5) yes Mg6 F14 . . 2.040(5) yes