data_1_publ

_pd_block_id
  2015-11-26T00:26|0-1|1|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2015-11-26T00:26
_audit_author_name                     1
_audit_update_record
; 2015-11-26T00:26  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. 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_1_overall

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           46
_refine_ls_goodness_of_fit_all         1.63
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

_pd_block_id
  2015-11-26T00:26|0-1_phase1|1||

#==============================================================================
# 2. 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_reflns_used     1000
_cell_measurement_temperature     298
_diffrn_ambient_temperature       298
_diffrn_measurement_device_type   x
_diffrn_radiation_wavelength      1.5406
_cell_measurement_theta_min       5.00
_cell_measurement_theta_max       75.00

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# 3. Phase information from GSAS

_pd_phase_name
                   "from C:/Users/zhaocl111/Desktop/0/icsd.cif"
_cell_length_a                         9.70051(33)
_cell_length_b                         9.70051
_cell_length_c                         7.23832(30)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           589.87(5)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-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
Lu
Lu1     0.23108     -0.01539      0.25         1.0        Uiso   0.01578       6
Lu
Lu2     0.3333       0.6667       0.00074      1.0        Uiso   0.02493       4
Si
Si1     0.39325      0.37881      0.25         1.0        Uiso   0.00167       6
O
O1      0.0          0.0          0.25         1.0        Uiso   0.05679       2
O
O2      0.33088      0.46827      0.25         1.0        Uiso   0.01425       6
O
O3      0.58719      0.47316      0.25         1.0        Uiso   0.00142       6
O
O4      0.34432      0.25705      0.07692      0.8333     Uiso   0.00271      12
N 
N1      0.34432      0.25705      0.07692      0.1667     Uiso   0.00271      12

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Lu 10.0        
                   Si  6.0        
                   O  24.0        
                   N   2.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Lu5 N1.00 O12.00 Si3"
_chemical_formula_weight               1165.13
_cell_formula_units_Z                  2

# 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
  Lu1       O1              2.31984(8)  .      1_555  N
  Lu1       O2              2.72230(10)  .      5_555  N
  Lu1       O3              2.49109(8)  .      3_655  N
  Lu1       O4              2.61870(10)  .      1_555  N
  Lu1       O4              2.51492(9)  .      6_555  N
  Lu1       O4              2.51492(9)  .     -3_555  N
  Lu1       O4              2.61873(7)  .     -4_555  N
  Lu1       N1              2.61873(7)  .      1_555  N
  Lu1       N1              2.51492(9)  .      6_555  N
  Lu1       N1              2.51492(9)  .     -3_555  N
  Lu1       N1              2.61873(7)  .     -4_555  N
  Lu2       Lu2            3.62986(15)  .     -2_564  N
  Lu2       Lu2            3.60846(15)  .     -2_565  N
  Lu2       Si1             3.41950(10)  .      2_554  N
  Lu2       Si1             3.41950(10)  .      4_664  N
  Lu2       Si1             3.41950(10)  .      6_564  N
  Lu2       O2              2.62940(10)  .      1_555  N
  Lu2       O2              2.62945(7)  .      3_665  N
  Lu2       O2              2.62940(10)  .      5_565  N
  Lu2       O3              2.60270(10)  .      2_554  N
  Lu2       O3              2.60270(10)  .      4_664  N
  Lu2       O3              2.60270(10)  .      6_564  N
  Lu2       O4              2.88570(10)  .     -1_665  N
  Lu2       O4              2.88570(10)  .     -3_565  N
  Lu2       O4              2.88570(10)  .     -5_555  N
  Lu2       N1              2.88570(10)  .     -1_665  N
  Lu2       N1              2.88570(10)  .     -3_565  N
  Si1       Lu2              3.41950(10)  .      2_655  N
  Si1       Lu2             3.41950(10)  .     -1_665  N
  Si1       O2              1.28230(10)  .      1_555  N
  Si1       O3              1.62950(6)  .      1_555  N
  Si1       O4              1.62154(5)  .      1_555  N
  Si1       O4              1.62154(5)  .     -4_555  N
  Si1       N1              1.62154(5)  .      1_555  N
  Si1       N1              1.62154(5)  .     -4_555  N
  O1        Lu1             2.31984(8)  .      1_555  N
  O1        Lu1             2.31984(8)  .      3_555  N
  O1        Lu1             2.31984(8)  .      5_555  N
  O2        Lu1             2.72230(10)  .      3_555  N
  O2        Lu2             2.62940(10)  .      1_555  N
  O2        Lu2             2.62945(7)  .     -2_565  N
  O2        Si1             1.28230(10)  .      1_555  N
  O3        Lu1             2.49109(8)  .      5_665  N
  O3        Lu2             2.60270(10)  .     -1_665  N
  O3        Si1             1.62950(6)  .      1_555  N
  O4        Lu1             2.61873(7)  .      1_555  N
  O4        Lu1             2.51492(9)  .      2_554  N
  O4        Si1             1.62154(5)  .      1_555  N
  N1        Lu1             2.61873(7)  .      1_555  N
  N1        Lu1             2.51492(9)  .      2_554  N
  N1        Si1             1.62154(5)  .      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        Lu1       O3                150.9259      1_555  .      3_655  N
  O1        Lu1       O4            87.72             1_555  .      1_555  N
  O1        Lu1       O4             104.5853(7)      1_555  .      6_555  N
  O1        Lu1       O4             104.5853(7)      1_555  .     -3_555  N
  O1        Lu1       O4            87.72      1_555  .     -4_556  N
  O1        Lu1       N1             104.5853(7)      1_555  .      6_555  N
  O1        Lu1       N1             104.5853(7)      1_555  .     -3_555  N
  O3        Lu1       O4            84.79             3_655  .      1_555  N
  O3        Lu1       O4            83.68100(30)      3_655  .      6_555  N
  O3        Lu1       O4            83.68100(30)      3_655  .     -3_555  N
  O3        Lu1       N1            83.68100(30)      3_655  .      6_555  N
  O3        Lu1       N1            83.68100(30)      3_655  .     -3_555  N
  O4        Lu1       O4            140.4119(20)      6_555  .     -3_555  N
  O4        Lu1       N1            140.4119(20)      6_555  .     -3_555  N
  O4        Lu1       N1            140.4119(20)     -3_555  .      6_555  N
  O4        Lu1       N1            167.61           -4_556  .     -3_555  N
  N1        Lu1       N1            140.4119(20)      6_555  .     -3_555  N
  O3        Lu2       O3             76.7356(24)      2_554  .      4_664  N
  O3        Lu2       O3             76.7450(24)      2_554  .      6_564  N
  O3        Lu2       O3             76.7337(24)      4_664  .      6_564  N
  O2        Si1       O3                115.0139      1_555  .      1_555  N
  O3        Si1       O4             92.66            1_555  .      1_555  N
  O3        Si1       O4             92.66            1_555  .     -4_556  N
  O3        Si1       N1             92.66            1_555  .      1_555  N
  O4        Si1       O4            133.68            1_555  .     -4_556  N
  O4        Si1       N1            133.68            1_555  .     -4_556  N
  N1        Si1       N1            133.68            1_555  .     -4_556  N
  Lu1       O1        Lu1                  120.0      1_555  .      3_555  N
  Lu1       O1        Lu1                  120.0      1_555  .      5_555  N
  Lu1       O1        Lu1                  120.0      3_555  .      5_555  N
  Lu1       O3        Lu2            114.2233(7)      5_665  .      2_655  N
  Lu1       O3        Lu2            114.2162(7)      5_665  .     -1_665  N
  Lu1       O3        Si1               123.2274      5_665  .      1_555  N
  Lu2       O3        Lu2            88.4208(31)      2_655  .     -1_665  N
  Lu2       O3        Si1            105.4708(4)      2_655  .      1_555  N
  Lu2       O3        Si1            105.4869(4)     -1_665  .      1_555  N
  Lu1       O4        Lu1           113.7142(15)      1_555  .      2_554  N
  Lu1       O4        Si1           100.8249(28)      1_555  .      1_555  N
  Lu1       O4        Si1           139.3129(16)      2_554  .      1_555  N
  Lu1       N1        Si1           139.3129(16)      2_554  .      1_555  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
