data_La0.9Nd01TaO4_500C

_pd_block_id
  2014-11-25T15:55|500C|phil|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-11-25T15:55
_audit_author_name                     phil
_audit_update_record
; 2014-11-25T15:55  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name               Prof Philip Lightfoot
_publ_contact_author_address            School of Chemistry, University of St Andrews
; ?
;
_publ_contact_author_email           pl@st-and.ac.uk
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_500C_overall

_refine_ls_shift/su_max                0.06
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           37
_refine_ls_goodness_of_fit_all         1.81
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2014-11-25T15:55|500C_phase1|phil||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_500C_phase_1

_pd_block_id
  2014-11-25T15:55|500C_phase1|phil||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name
                   "from C:/GSAS/gsas/Neutron/100C/LaTaO4 ortho.cif"
_cell_length_a                         3.94615(5)
_cell_length_b                         14.70587(24)
_cell_length_c                         5.66392(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           328.686(8)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "C m c 21"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,+z 
       3 +x,-y,+z+1/2 
       4 -x,-y,+z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,+z 
     103 +x+1/2,-y+1/2,+z+1/2 
     104 -x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
La
La1     0.0          0.16938(19)  0.1777(8)    1.0        Uiso   0.0179(7)     4
Ta
Ta1     0.0          0.41465(16)  0.2157(10)   1.0        Uiso   0.0023(6)     4
O-
O1      0.0          0.30308(27)  0.4233(10)   1.0        Uiso   0.0180(11)    4
O-
O2      0.0          0.33650(29)  0.9518(9)    1.0        Uiso   0.0117(10)    4
O-
O3      0.0          0.46984(27)  0.5581(9)    1.0        Uiso   0.0160(12)    4
O-
O4      0.0          0.91465(33)  0.25         1.0        Uiso   0.0265(10)    4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   La  4.0        
                   Ta  4.0        
                   O- 16.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "La O4 Ta"
_chemical_formula_weight               383.85
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  La1       La1             3.94615(5)  .      1_455  N
  La1       La1             3.94615(5)  .      1_655  N
  La1       Ta1               3.613(4)  .      1_555  N
  La1       Ta1             3.5025(32)  .    103_454  N
  La1       Ta1             3.5025(32)  .    103_554  N
  La1       O1                2.408(6)  .      1_555  N
  La1       O1              2.4766(34)  .    103_454  N
  La1       O1              2.4766(34)  .    103_554  N
  La1       O2                2.771(5)  .      1_554  N
  La1       O2              2.5122(35)  .    103_454  N
  La1       O2              2.5122(35)  .    103_554  N
  La1       O3              2.9230(35)  .    103_454  N
  La1       O3              2.9230(35)  .    103_554  N
  La1       O4                2.719(5)  .      3_564  N
  Ta1       La1               3.613(4)  .      1_555  N
  Ta1       La1             3.5025(32)  .    103_455  N
  Ta1       La1             3.5025(32)  .    103_555  N
  Ta1       O1                2.019(5)  .      1_555  N
  Ta1       O2                1.885(4)  .      1_554  N
  Ta1       O3                2.102(5)  .      1_555  N
  Ta1       O3                1.919(4)  .      3_564  N
  Ta1       O4               1.9826(6)  .    101_445  N
  Ta1       O4               1.9826(6)  .    101_545  N
  O1        La1               2.408(6)  .      1_555  N
  O1        La1             2.4766(34)  .    103_455  N
  O1        La1             2.4766(34)  .    103_555  N
  O1        Ta1               2.019(5)  .      1_555  N
  O2        La1               2.771(5)  .      1_556  N
  O2        La1             2.5122(35)  .    103_455  N
  O2        La1             2.5122(35)  .    103_555  N
  O2        Ta1               1.885(4)  .      1_556  N
  O3        La1             2.9230(35)  .    103_455  N
  O3        La1             2.9230(35)  .    103_555  N
  O3        Ta1               2.102(5)  .      1_555  N
  O3        Ta1               1.919(4)  .      3_565  N
  O4        La1               2.719(5)  .      3_565  N
  O4        Ta1              1.9826(6)  .    101_455  N
  O4        Ta1              1.9826(6)  .    101_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        La1       O1               101.68(8)      1_555  .    103_454  N
  O1        La1       O1               101.68(8)      1_555  .    103_554  N
  O1        La1       O2               70.80(14)      1_555  .    103_454  N
  O1        La1       O2               70.80(14)      1_555  .    103_554  N
  O1        La1       O4              152.30(16)      1_555  .      3_564  N
  O1        La1       O1              105.63(21)    103_454  .    103_554  N
  O1        La1       O2                74.90(8)    103_454  .    103_454  N
  O1        La1       O2              172.28(18)    103_454  .    103_554  N
  O1        La1       O4               63.64(11)    103_454  .      3_564  N
  O1        La1       O2              172.28(18)    103_554  .    103_454  N
  O1        La1       O2                74.90(8)    103_554  .    103_554  N
  O1        La1       O4               63.64(11)    103_554  .      3_564  N
  O2        La1       O2              103.51(20)    103_454  .    103_554  N
  O2        La1       O4              122.34(13)    103_454  .      3_564  N
  O2        La1       O4              122.34(13)    103_554  .      3_564  N
  O1        Ta1       O2               88.06(19)      1_555  .      1_554  N
  O1        Ta1       O3               77.09(21)      1_555  .      1_555  N
  O1        Ta1       O3              172.10(24)      1_555  .      3_564  N
  O1        Ta1       O4               86.73(17)      1_555  .    101_445  N
  O1        Ta1       O4               86.73(17)      1_555  .    101_545  N
  O2        Ta1       O3              165.15(24)      1_554  .      1_555  N
  O2        Ta1       O3               99.84(23)      1_554  .      3_564  N
  O2        Ta1       O4               94.45(16)      1_554  .    101_445  N
  O2        Ta1       O4               94.45(16)      1_554  .    101_545  N
  O3        Ta1       O3               95.01(14)      1_555  .      3_564  N
  O3        Ta1       O4               84.81(16)      1_555  .    101_445  N
  O3        Ta1       O4               84.81(16)      1_555  .    101_545  N
  O3        Ta1       O4               92.62(17)      3_564  .    101_445  N
  O3        Ta1       O4               92.62(17)      3_564  .    101_545  N
  O4        Ta1       O4              168.75(33)    101_445  .    101_545  N
  La1       O1        La1             118.01(10)      1_555  .    103_455  N
  La1       O1        La1             118.01(10)      1_555  .    103_555  N
  La1       O1        Ta1             109.10(21)      1_555  .      1_555  N
  La1       O1        La1             105.63(21)    103_455  .    103_555  N
  La1       O1        Ta1             101.89(13)    103_455  .      1_555  N
  La1       O1        Ta1             101.89(13)    103_555  .      1_555  N
  La1       O2        La1             103.51(20)    103_455  .    103_555  N
  La1       O2        Ta1             120.72(13)    103_455  .      1_556  N
  La1       O2        Ta1             120.72(13)    103_555  .      1_556  N
  Ta1       O3        Ta1             140.43(23)      1_555  .      3_565  N
  La1       O4        Ta1              95.01(17)      3_565  .    101_455  N
  La1       O4        Ta1              95.01(17)      3_565  .    101_555  N
  Ta1       O4        Ta1             168.75(33)    101_455  .    101_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
