7楼: Originally posted by gyliu at 2012-12-19 08:29:57
你可以先用你的cif文件理论计算一个谱图，和你的实验的比较比较，如果差别很大，那就肯定不正确了。

#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011090
_chemical_name_systematic          'Lithium iron(III) phosphate'
_chemical_name_mineral             'Ferrisicklerite'
_chemical_compound_source          'from Varutrask, N. Sweden'
_chemical_formula_structural       'Li Fe (P O4)'
_chemical_formula_sum              'Fe Li O4 P'
_publ_section_title
;
Minerals of the Varutrask pegmatite. IX. X-ray studies on triphylite,
varulite, and their oxidation products
;
loop_
_publ_author_name
  'Bjoerling, C O'
  'Westgren, A'
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_coden_ASTM                GFSFA4
_journal_volume                    60
_journal_year                      1938
_journal_page_first                67
_journal_page_last                 72
_cell_length_a                     4.787
_cell_length_b                     10.086
_cell_length_c                     5.939
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       286.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Fe2+   2.000
  P5+    5.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Li1   Li1+   4 a 0. 0. 0. 1.  0 d
  Fe1   Fe2+   4 c -0.0278 0.2778 0.25 1.  0 d
  P1    P5+    4 c 0.4167 0.0972 0.25 1.  0 d
  O1    O2-    4 c -0.25 0.0556 0.25 1.  0 d
  O2    O2-    4 c 0.25 0.4444 0.25 1.  0 d
  O3    O2-    8 d 0.1944 0.1667 0.0278 1.  0 d
_cod_database_code 1011090

2楼: Originally posted by gyliu at 2012-12-18 09:10:38
应该是初始模型不正确

2楼: Originally posted by gyliu at 2012-12-18 09:10:38
应该是初始模型不正确