#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/35/2103589.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103589 loop_ _publ_author_name 'Krogh Andersen, Anne Marie' 'Carlson, Stefan' _publ_section_title ; High-pressure structures of \a- and \d-ZrMo~2~O~8~ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 20 _journal_page_last 26 _journal_volume 57 _journal_year 2001 _chemical_formula_structural Zr(Mo4)2 _chemical_formula_sum 'Mo2 O8 Zr' _chemical_formula_weight 411.10 _chemical_name_systematic 'Zirconium molybdate' _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.0 _cell_angle_beta 93.116(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 9.7834(3) _cell_length_b 5.99225(17) _cell_length_c 5.26578(18) _cell_measurement_pressure 1790000 _cell_measurement_temperature 298 _cell_volume 308.248(17) _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_measurement_device_type synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength .42496 _diffrn_reflns_number 104 _refine_ls_goodness_of_fit_all 1.69 _refine_ls_number_parameters 53 _refine_ls_number_reflns 104 _refine_ls_shift/su_max .01 _refine_ls_shift/su_mean .01 _refine_ls_structure_factor_coef Fsqd _reflns_number_gt 104 _reflns_number_total 104 _[local]_cod_data_source_file sn0004.cif _[local]_cod_data_source_block 1.79GPa _[local]_cod_cif_authors_sg_H-M 'C 2/m' _[local]_cod_chemical_formula_sum_orig 'Mo2 O8 Zr1' _cod_original_cell_volume 308.25(2) _cod_database_code 2103589 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,-z -x,-y,-z +x,-y,+z +x+1/2,+y+1/2,+z -x+1/2,+y+1/2,-z -x+1/2,-y+1/2,-z +x+1/2,-y+1/2,+z loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0056 .0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.2703 3.0978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zr Zr -.5364 2.6141 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Zr1 .0 .0 .0 .010(3) Uiso 1.0 Mo1 .3306(5) .0 .3131(8) .0140(17) Uiso 1.0 O1 .1132(11) -.243(2) .849(2) .001(3) Uiso 1.0 O2 .1338(14) .0 .258(2) .001(3) Uiso 1.0 O3 .3709(12) .0 .613(2) .001(3) Uiso 1.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Zr O1 2.022(11) Zr O1 2.022(11) Zr O1 2.022(11) Zr O1 2.022(11) Zr O2 1.828(12) Zr O2 1.828(12) Mo O1 1.853(12) Mo O1 1.853(12) Mo O2 1.937(14) Mo O3 1.608(11) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Zr O1 87.4(4) O1 Zr O1 87.4(4) O1 Zr O1 92.6(4) O1 Zr O1 92.6(4) O1 Zr O1 180.0(10) O1 Zr O1 180.0(10) O1 Zr O2 84.9(4) O1 Zr O2 84.9(4) O1 Zr O2 84.9(4) O1 Zr O2 84.9(4) O1 Zr O2 95.1(4) O1 Zr O2 95.1(4) O1 Zr O2 95.1(4) O1 Zr O2 95.1(4) O2 Zr O2 180(3) O1 Mo O1 111.8(5) O1 Mo O2 104.5(4) O1 Mo O2 104.5(4) O1 Mo O3 112.6(4) O1 Mo O3 112.6(4) O2 Mo O3 110.1(6)