data_La0.9Nd01TaO4_100C

_pd_block_id
  2014-11-25T15:52|100C|phil|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-11-25T15:52
_audit_author_name                     phil
_audit_update_record
; 2014-11-25T15:52  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_100C_overall

_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           45
_refine_ls_goodness_of_fit_all         1.61
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2014-11-25T15:52|100C_phase1|phil||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_100C_phase_1

_pd_block_id
  2014-11-25T15:52|100C_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/10Nd/100C/LaTaO4 mono.cif"
_cell_length_a                         7.63455(13)
_cell_length_b                         5.57528(9)
_cell_length_c                         7.81819(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       101.4586(14)
_cell_angle_gamma                      90.0
_cell_volume                           326.147(8)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-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     0.34304(27)  0.7745(4)    0.09650(27)  1.0        Uiso   0.0040(5)     4
Ta
Ta1     0.16870(28)  0.2653(5)    0.30050(28)  1.0        Uiso   0.0023(5)     4
O-
O1      0.1669(4)    0.1655(4)    0.0512(4)    1.0        Uiso   0.0048(8)     4
O-
O2      0.0538(4)    0.5861(5)    0.2125(4)    1.0        Uiso   0.0037(7)     4
O-
O3      0.38065(35)  0.4793(5)    0.3341(4)    1.0        Uiso   0.0015(8)     4
O-
O4      0.3342(4)    0.0103(5)    0.36256(35)  1.0        Uiso   0.0052(8)     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             4.1219(29)  .      2_645  N
  La1       La1             4.1219(29)  .      2_655  N
  La1       La1               3.973(4)  .     -1_675  N
  La1       La1            3.91860(28)  .     -2_564  N
  La1       La1            3.91860(28)  .     -2_565  N
  La1       Ta1             3.6356(35)  .      1_555  N
  La1       Ta1               3.556(4)  .      1_565  N
  La1       Ta1             3.6543(33)  .      2_655  N
  La1       Ta1             3.5338(31)  .     -2_564  N
  La1       O1              2.5493(33)  .      1_565  N
  La1       O2              2.7561(33)  .      1_555  N
  La1       O3                2.455(4)  .      1_555  N
  La1       O3              2.3652(34)  .      2_655  N
  La1       O3              2.5316(33)  .     -2_564  N
  La1       O4                2.473(4)  .      1_565  N
  La1       O4              2.8338(34)  .      2_655  N
  La1       O4                2.413(4)  .     -2_554  N
  Ta1       La1               3.556(4)  .      1_545  N
  Ta1       La1             3.6356(35)  .      1_555  N
  Ta1       La1             3.6543(33)  .      2_645  N
  Ta1       La1             3.5338(31)  .     -2_565  N
  Ta1       O1                2.024(4)  .      1_555  N
  Ta1       O1                2.000(4)  .     -2_555  N
  Ta1       O2                2.050(4)  .      1_555  N
  Ta1       O2                1.956(4)  .      2_545  N
  Ta1       O3                1.986(4)  .      1_555  N
  Ta1       O4                1.900(4)  .      1_555  N
  O1        La1             2.5493(33)  .      1_545  N
  O1        Ta1               2.024(4)  .      1_555  N
  O1        Ta1               2.000(4)  .     -2_554  N
  O2        La1             2.7561(33)  .      1_555  N
  O2        Ta1               2.050(4)  .      1_555  N
  O2        Ta1               1.956(4)  .      2_555  N
  O3        La1               2.455(4)  .      1_555  N
  O3        La1             2.3652(34)  .      2_645  N
  O3        La1             2.5316(33)  .     -2_565  N
  O3        Ta1               1.986(4)  .      1_555  N
  O4        La1               2.473(4)  .      1_545  N
  O4        La1             2.8338(34)  .      2_645  N
  O4        La1               2.413(4)  .     -2_555  N
  O4        Ta1               1.900(4)  .      1_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       O2               86.36(11)      1_565  .      1_555  N
  O1        La1       O3              131.10(11)      1_565  .      1_555  N
  O1        La1       O3               92.33(12)      1_565  .      2_655  N
  O1        La1       O3               64.24(10)      1_565  .     -2_575  N
  O1        La1       O4               63.91(10)      1_565  .      1_565  N
  O1        La1       O4              121.53(13)      1_565  .     -2_565  N
  O2        La1       O3               58.44(10)      1_555  .      1_555  N
  O2        La1       O3              147.66(12)      1_555  .      2_655  N
  O2        La1       O3              134.46(12)      1_555  .     -2_575  N
  O2        La1       O4               76.60(11)      1_555  .      1_565  N
  O2        La1       O4               95.45(10)      1_555  .     -2_565  N
  O3        La1       O3               100.67(9)      1_555  .      2_655  N
  O3        La1       O3              164.03(14)      1_555  .     -2_575  N
  O3        La1       O4               74.85(10)      1_555  .      1_565  N
  O3        La1       O4               96.55(10)      1_555  .     -2_565  N
  O3        La1       O3               71.60(12)      2_655  .     -2_575  N
  O3        La1       O4               73.89(13)      2_655  .      1_565  N
  O3        La1       O4              112.40(12)      2_655  .     -2_565  N
  O3        La1       O4              114.82(11)     -2_575  .      1_565  N
  O3        La1       O4               74.52(12)     -2_575  .     -2_565  N
  O4        La1       O4              170.45(12)      1_565  .     -2_565  N
  O1        Ta1       O1              175.11(18)      1_555  .     -2_566  N
  O1        Ta1       O2               89.76(14)      1_555  .      1_555  N
  O1        Ta1       O2               88.27(15)      1_555  .      2_545  N
  O1        Ta1       O3               98.17(15)      1_555  .      1_555  N
  O1        Ta1       O4               85.26(14)      1_555  .      1_555  N
  O1        Ta1       O2               94.30(16)     -2_566  .      1_555  N
  O1        Ta1       O2               88.53(15)     -2_566  .      2_545  N
  O1        Ta1       O3               85.33(16)     -2_566  .      1_555  N
  O1        Ta1       O4               91.59(15)     -2_566  .      1_555  N
  O2        Ta1       O2               96.84(11)      1_555  .      2_545  N
  O2        Ta1       O3               78.64(17)      1_555  .      1_555  N
  O2        Ta1       O4              163.16(18)      1_555  .      1_555  N
  O2        Ta1       O3              172.05(19)      2_545  .      1_555  N
  O2        Ta1       O4               99.07(18)      2_545  .      1_555  N
  O3        Ta1       O4               86.15(14)      1_555  .      1_555  N
  La1       O1        Ta1             101.46(15)      1_545  .      1_555  N
  La1       O1        Ta1             101.24(14)      1_545  .     -2_565  N
  Ta1       O1        Ta1             152.92(14)      1_555  .     -2_565  N
  La1       O2        Ta1              97.22(14)      1_555  .      1_555  N
  La1       O2        Ta1             122.18(15)      1_555  .      2_555  N
  Ta1       O2        Ta1             140.56(17)      1_555  .      2_555  N
  La1       O3        La1             117.52(12)      1_555  .      2_645  N
  La1       O3        La1             103.57(10)      1_555  .     -2_565  N
  La1       O3        Ta1             109.44(15)      1_555  .      1_555  N
  La1       O3        La1             108.40(12)      2_645  .     -2_565  N
  La1       O3        Ta1             113.98(16)      2_645  .      1_555  N
  La1       O3        Ta1             102.27(13)     -2_576  .      1_555  N
  La1       O4        La1             106.64(11)      1_545  .     -2_555  N
  La1       O4        Ta1             108.12(14)      1_545  .      1_555  N
  La1       O4        Ta1             127.09(15)     -2_566  .      1_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
