[交流] 【求助】水滑石(LDH,Layered double hydroxide)用MS模拟时的分数坐标

data_82874-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                82874
_audit_creation_date               1998/06/26
_audit_update_record               2008/02/01
_chemical_name_systematic
;
Dialuminium Tetramagnesium Dodecahydroxide Carbonate Trihydrate
;
_chemical_formula_structural       'Al2 Mg4 (O H)12 (C O3) (H2 O)3'
_chemical_formula_sum              'C1 H18 Al2 Mg4 O18'
_chemical_name_mineral             'Quintinite 2H'
_publ_section_title
;
Crystal structure and comparative crystal chemistry of Al2 Mg4 (O
H)12 (C O3). 3(H2 O), a new mineral from the hydrotalcite- manasseite
group
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Kristallografiya 1996 41 6 1024 1034 KRISAJ
2 'American Mineralogist' 1967 52- 1036 1047 AMMIAY
_publ_author_name
;
Arakcheeva, A.V.;Pushcharovskii, D.Yu.;Rastsvetaeva, R.K.;Atencio,
D.;Lubman, G.U.
;
_cell_length_a                     5.283(3)
_cell_length_b                     5.283(3)
_cell_length_c                     15.150(9)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       366.19
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -6 2 m'
_symmetry_Int_Tables_number        189
_refine_ls_R_factor_all            .039
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, -x+y, -z'
  2        'x-y, -y, -z'
  3        'y, x, -z'
  4        '-x, -x+y, z'
  5        'x-y, -y, z'
  6        'y, x, z'
  7        '-x+y, -x, -z'
  8        '-y, x-y, -z'
  9        'x, y, -z'
10        '-x+y, -x, z'
11        '-y, x-y, z'
12        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+        3
C4+        4
H1+        1
Mg2+        2
O2-        -2
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_B_iso_or_equiv
Mg1 Mg2+ 4 h 0.3333 0.6667 0.243(3) 1. 0 1.8(1)
Al1 Al3+ 2 e 0 0 0.259(3) 1. 0 2.6(1)
C1 C4+ 2 e 0 0 0.021(8) 0.5 0 6.3(9)
O1 O2- 6 i 0 0.651(2) 0.325(8) 1. 1 2.9(2)
O2 O2- 6 i 0.318(2) 0 0.190(1) 1. 1 2.7(2)
O3 O2- 3 f 0.244(3) 0 0 1. 0 4.3(6)
O4 O2- 3 g 0.598(5) 0 0.5 1. 2 6.5(8)
H1 H1+ 6 i 0.35(3) 0.35(3) 0.398(9) 1. 0 3.0(8)
H2 H1+ 6 i 0 0.36(3) 0.125(9) 1. 0 3.0(8)
#Position of 6 Elements of H Are Undetermined.
#End of data_82874-ICSD

Originally posted by zzy870720z at 2010-11-12 15:56:38:
LDH有很多种吧
你说的太广泛了
最还能再给点详细点材料信息

Originally posted by zzy870720z at 2010-11-12 15:56:38:
LDH有很多种吧
你说的太广泛了
最还能再给点详细点材料信息