地址:滨海县城中市中路68号&&电话：data_SE36TE04_1_publ
_pd_block_id
T15:06|SE36TE04_1|Se36Te04.cif|Bruker_D8
_audit_creation_method
"from EXP file using GSAS2CIF"
_audit_creation_date
_audit_author_name
Se36Te04.cif
_audit_update_record
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
CIF submission form for Rietveld refinements (Acta Cryst. C)
Version 14 December 1998
#=============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name
# Name of author for correspondence
_publ_contact_author_address
# Address of author for correspondence
_publ_contact_author_email
_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.
_publ_author_name
_publ_author_footnote
_publ_author_address
#<--'Last name, first name'
#==============================================================================
_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
# 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
_refine_ls_shift/su_max
_refine_ls_shift/su_mean
_computing_structure_refinement
_refine_ls_number_parameters
_refine_ls_goodness_of_fit_all
_refine_ls_number_restraints
_refine_ls_matrix_type
#==============================================================================
# 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 E:/USF/USF data/PXRD/YD143/refinements/Se36Te04/Se36Te04.cel"
_cell_length_a
5.70846(32)
_cell_length_b
_cell_length_c
11.3823(8)
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma
_cell_volume
_symmetry_cell_setting
tetragonal
_symmetry_space_group_name_H-M
"I -4 2 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +y,-x,-z
3 -x,-y,+z
4 -y,+x,-z
5 -x,+y,-z
6 +y,+x,+z
7 +x,-y,-z
8 -y,-x,+z
101 +x+1/2,+y+1/2,+z+1/2
102 +y+1/2,-x+1/2,-z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 -y+1/2,+x+1/2,-z+1/2
105 -x+1/2,+y+1/2,-z+1/2
106 +y+1/2,+x+1/2,+z+1/2
107 +x+1/2,-y+1/2,-z+1/2
108 -y+1/2,-x+1/2,+z+1/2
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
_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
0.0136(31)
0.0329(23)
0.0190(16)
0.0190(16)
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum
"Cu2.20 Se3.69 Sn Te0.31 Zn0.80"
_chemical_formula_weight
_cell_formula_units_Z
# MOLECULAR GEOMETRY
_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
2.44267(11)
2.44267(11)
2.44267(11)
2.44267(11)
2.44267(11)
2.44267(11)
2.44267(11)
2.44267(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.44902(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.54623(11)
2.44267(11)
2.44267(11)
2.44902(11)
2.44902(11)
2.54623(11)
2.44267(11)
2.44267(11)
2.44902(11)
2.44902(11)
2.54623(11)
_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
111.505(5)
108.4641(24)
108.4641(24)
111.505(5)
108.4641(24)
108.4641(24)
108.4641(24)
108.4641(24)
111.505(5)
108.4641(24)
108.4641(24)
111.505(5)
108.4641(24)
108.4641(24)
111.505(5)
108.4641(24)
108.4641(24)
111.505(5)
111.505(5)
108.4641(24)
108.4641(24)
108.4641(24)
108.4641(24)
111.505(5)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
111.1453(26)
106.173(5)
111.1453(26)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
109.4944(25)
109.425(5)
109.4944(25)
111.430(5)
110.9588(24)
110.9588(24)
107.7582(25)
110.9588(24)
110.9588(24)
107.7582(25)
107.799(5)
107.799(5)
111.430(5)
110.9588(24)
110.9588(24)
107.7582(25)
110.9588(24)
110.9588(24)
107.7582(25)
107.799(5)
107.799(5)
# Powder diffraction data for histogram
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION
_exptl_special_details
# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
_pd_instr_location
_pd_calibration_special_details
# description of the method used
# to calibrate the instrument
_diffrn_ambient_temperature
_diffrn_source
_diffrn_source_target
_diffrn_source_type
_diffrn_measurement_device_type
_diffrn_detector
_diffrn_detector_type
# make or model of detector
_pd_meas_scan_method
# options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details
# The following two items identify the program(s) used (if appropriate).
_computing_data_collection
_computing_data_reduction
# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction
# The following item is used for angular dispersive measurements only.
_diffrn_radiation_monochromator
# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.
_pd_instr_dist_src/mono
_pd_instr_dist_mono/spec
_pd_instr_dist_src/spec
_pd_instr_dist_spec/anal
_pd_instr_dist_anal/detc
_pd_instr_dist_spec/detc
# 10. Specimen size and mounting information
# The next three fields give the specimen dimensions in mm.
The equatorial
# plane contains the incident and diffracted beam.
_pd_spec_size_axial
# perpendicular to
# equatorial plane
_pd_spec_size_equat
# parallel to
# scattering vector
# in transmission
_pd_spec_size_thick
# parallel to
# scattering vector
# in reflection
_pd_spec_mounting
# This field should be
# used to give details of the
# container.
_pd_spec_mount_mode
# options are 'reflection'
# or 'transmission'
_pd_spec_shape
# options are 'cylinder'
# 'flat_sheet' or 'irregular'
loop_ _atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
13.80 7.00 5.6 1.6 1.19100
International_Tables_Vol_C
14.50 7.30 5.3 2.7 1.30410
International_Tables_Vol_C
19.30 19.10 4.9 2.1 4.78210
International_Tables_Vol_C
17.80 5.60 3.2 4.3 2.84090
International_Tables_Vol_C
19.42 19.88 6.4 2.3 4.35200
International_Tables_Vol_C
_diffrn_radiation_probe
_diffrn_radiation_polarisn_ratio
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
_pd_proc_ls_prof_R_factor
_pd_proc_ls_prof_wR_factor
_pd_proc_ls_prof_wR_expected
_refine_ls_R_Fsqd_factor
_pd_proc_ls_background_function
GSAS Background function number 2 with
Cosine Fourier series
_exptl_absorpt_process_details
GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) =
-0.60779E-03
Correction is refined.
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
# Extinction correction
_gsas_exptl_extinct_corr_T_min
_gsas_exptl_extinct_corr_T_max
_pd_proc_ls_profile_function
CW Profile function number 3 with
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
0.000 #2(GV)
= -179.986 #3(GW)
= -167.077
216.419 #5(LX)
1.236 #6(LY)
0.0005 #8(H/L)
#9(trns) =
-14.21 #10(shft)=
#11(stec)=
0.00 #12(ptec)=
2.06 #13(sfec)=
#14(L11) =
0.000 #15(L22) =
0.000 #16(L33) =
#17(L12) =
0.000 #18(L13) =
0.000 #19(L23) =
Peak tails are ignored
where the intensity is below 0.0005 times the peak
Aniso. broadening axis
_pd_proc_ls_peak_cutoff 0.00050
_pd_proc_info_datetime
_pd_calc_method
"Rietveld Refinement"
#---- raw/calc data loop -----
_pd_meas_2theta_range_min
_pd_meas_2theta_range_max
_pd_meas_2theta_range_inc
_pd_proc_2theta_range_min
_pd_proc_2theta_range_max
_pd_proc_2theta_range_inc
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_number_of_points
_pd_proc_number_of_points
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 o -79.564
2 o -79.564
1 o -82.023
2 o -82.023
1 o -427.731
2 o -427.731
1 o -37.021
2 o -281.782
1 o -279.753
2 o -279.753
1 o -257.944
2 o -192.967
2 o -257.944
1 o -192.967
1 o -114.102
2 o -114.102
1 o -146.942
2 o -146.942
1 o -21.943
2 o -74.567
2 o -61.858
2 o -95.379
1 o -91.008
1 o -33.757
1 o -82.155
2 o -33.757
2 o -91.008
2 o -82.155
_reflns_number_total
_reflns_limit_h_min
_reflns_limit_h_max
_reflns_limit_k_min
_reflns_limit_k_max
_reflns_limit_l_min
_reflns_limit_l_max
_reflns_d_resolution_high
_reflns_d_resolution_low
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#