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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2102117.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_2102117
loop_
_publ_author_name
'Krogh Andersen, Anne Marie'
'Norby, Poul'
_publ_section_title
;
 <i>Ab initio</i> structure determination and Rietveld refinement of a
 high-temperature phase of zirconium hydrogen phosphate and a new
 polymorph of zirconium pyrophosphate from <i>in situ</i>
 temperature-resolved powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              618
_journal_page_last               625
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     Zr(HPO~4~)~2~
_chemical_formula_sum            'H2 O8 P2 Zr'
_chemical_formula_weight         283.18
_chemical_name_common            'Zirconium Hydrogen Phosphate'
_chemical_name_systematic        'Zirconium Bis(hydrogenortophosphate)'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1935(2)
_cell_length_b                   7.7090(2)
_cell_length_c                   5.40800(10)
_cell_measurement_temperature    598
_cell_volume                     341.59(2)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'NSLS beamline X7B, BNL'
_diffrn_radiation_source         'X-ray synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .9336
_diffrn_reflns_number            304
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.74
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_hydrogen_treatment    udef
_refine_ls_number_parameters     57
_refine_ls_number_reflns         304
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                304
_reflns_number_total             304
_[local]_cod_data_source_file    os0045.cif
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,+y+1/2,+z+1/2
+x+1/2,-y+1/2,+z+1/2
-x,-y,+z
-x,-y,-z
+x+1/2,-y+1/2,-z+1/2
-x+1/2,+y+1/2,-z+1/2
+x,+y,-z
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 .5597 '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
Zr .0 .5 .0 .0290(10) Uiso 1.0
P1 .3491(10) .2442(11) .0 .040(2) Uiso .5
P2 .2776(9) .1612(9) .0 .027(2) Uiso .5
O1 .3828(6) .1475(7) .7696(7) .043(2) Uiso 1.0
O2 .1881(9) .3234(9) .0 .032(3) Uiso 1.0
O3 -.0170(3) .0990(15) .5 .100(6) Uiso .5
O4 .1479(12) .016(2) .0 .040(4) Uiso .5
_cod_database_code 2102117