#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/24/2012414.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_2012414 loop_ _publ_author_name 'Graetsch, Heribert A.' _publ_section_title ; Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i18 _journal_page_last i20 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'Al P O4' _chemical_formula_moiety 'O4 P Al' _chemical_formula_structural 'Al P O4' _chemical_formula_sum 'Al O4 P' _chemical_formula_weight 121.95 _chemical_name_systematic ; aluminium phosphate ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2c' _symmetry_space_group_name_H-M 'P 1 1 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.6037(3) _cell_formula_units_Z 2 _cell_length_a 5.0803(2) _cell_length_b 5.0703(2) _cell_length_c 8.2992(3) _cell_measurement_temperature 463 _cell_volume 185.870(12) _computing_cell_refinement 'GSAS (Larson & von Dreele, 1994)' _computing_data_collection 'DIFFRAC-AT V3.0 (Reference ?)' _computing_data_reduction GSAS _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997), WATOMS (Dowty, 1994)' _computing_publication_material 'WINWORD 97' _computing_structure_refinement GSAS _computing_structure_solution GSAS _diffrn_ambient_temperature 473 _diffrn_measurement_device_type 'Siemens D5000' _diffrn_radiation_monochromator 'focussing primary Ge(111) monochromator' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 7.9 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 2.1790(10) _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.38 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 24 _refine_ls_number_parameters 77 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_details 'w = 1/[y(obs)]^1/2^' _refine_ls_weighting_scheme calc _[local]_cod_data_source_file br1343.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'P 1 1 2~1~' _[local]_cod_cif_authors_sg_Hall 'P 1 1 2~c~' _cod_original_cell_volume 185.868(13) _cod_database_code 2012414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 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 _atom_site_type_symbol Al .3515(13) .6324(11) .06250 .040(10) Uani 1 Al P .3152(12) .7015(11) .4368(4) .040(10) Uani 1 P O1 .3347(16) .6661(18) .2616(5) .100(10) Uani 1 O O2 .537(3) -.027(2) -.0237(11) .090(10) Uani 1 O O3 .005(2) .443(3) -.0149(13) .130(10) Uani 1 O O4 .536(3) .441(3) .0247(9) .110(10) 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 Al .039(5) .040(5) .051(4) .012(7) -.022(7) -.016(8) P .042(4) .038(4) .033(4) .020(3) .007(6) .002(6) O1 .130(10) .15(2) .014(4) .070(7) .03(2) .00(2) O2 .18(2) .06(2) .05(2) .06(2) .03(2) .020(10) O3 .030(10) .12(2) .17(2) .020(10) -.050(10) -.04(2) O4 .16(2) .13(2) .12(2) .13(2) .01(2) -.02(2) 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 Al O1 . 1.668(5) no Al O2 1_565 1.667(10) no Al O3 . 1.662(9) no Al O4 . 1.679(11) no O1 O2 1_565 2.74(2) no O1 O3 . 2.74(2) no O1 O4 . 2.71(2) no O2 O3 1_545 2.71(2) no O2 O4 1_545 2.73(2) no O3 O4 . 2.72(2) no P O1 . 1.474(6) no P O2 2_665 1.473(10) no P O3 2_565 1.472(8) no P O4 2_665 1.472(10) no O1 O2 2_665 2.40(2) no O1 O3 2_565 2.41(2) no O1 O4 2_665 2.42(2) no O2 O3 1_655 2.40(2) no O2 O4 . 2.41(2) no O3 O4 1_455 2.40(2) no Al P . 3.142(4) no Al P 2_564 3.124(6) no Al P 2_664 3.107(6) no Al P 2_674 3.116(7) no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al .204 .246 'International Tables for Crystallography (Vol. IV)' P P .283 .434 'International Tables for Crystallography (Vol. IV)' O O .047 .032 'International Tables for Crystallography (Vol. IV)' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Al O2 . 1_565 110.6(5) no O1 Al O3 . . 110.4(5) no O1 Al O4 . . 108.4(4) no O2 Al O3 1_565 . 109.2(6) no O2 Al O4 1_565 . 109.1(6) no O3 Al O4 . . 109.2(6) no O1 P O2 . 2_665 109.1(6) no O1 P O3 . 2_565 109.4(6) no O1 P O4 . 2_665 110.3(5) no O2 P O3 2_665 2_565 108.9(7) no O2 P O4 2_665 2_665 109.8(7) no O3 P O4 2_565 2_665 109.3(7) no Al O1 P . . 178.2(5) no Al O2 P 1_545 2_664 166.2(7) no Al O3 P . 2_564 170.9(8) no Al O4 P . 2_664 161.0(6) no _journal_paper_doi 10.1107/S0108270101015773