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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
江畔暮雨(漫天飘雪代发): 金币+30 2023-04-05 10:31:25
data_global
_chemical_name_mineral 'Hydrotalcite'
loop_
_publ_author_name
'Allmann R'
'Jepsen H P'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1969
_journal_year 1969
_journal_page_first 544
_journal_page_last 551
_publ_section_title
;
Die struktur des hydrotalkits
;
_database_code_amcsd 0014738
_chemical_compound_source 'Vezna, Western Moravia'
_chemical_formula_sum '(Mg.667 Al.333) O3 H3 C.167'
_cell_length_a 3.054
_cell_length_b 3.054
_cell_length_c 22.81
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 184.244
_exptl_crystal_density_diffrn 2.115
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'x,x-y,z'
'2/3+x,1/3+x-y,1/3+z'
'1/3+x,2/3+x-y,2/3+z'
'y,x,-z'
'2/3+y,1/3+x,1/3-z'
'1/3+y,2/3+x,2/3-z'
'-x+y,y,z'
'2/3-x+y,1/3+y,1/3+z'
'1/3-x+y,2/3+y,2/3+z'
'-x,-x+y,-z'
'2/3-x,1/3-x+y,1/3-z'
'1/3-x,2/3-x+y,2/3-z'
'-y,-x,z'
'2/3-y,1/3-x,1/3+z'
'1/3-y,2/3-x,2/3+z'
'x-y,-y,-z'
'2/3+x-y,1/3-y,1/3-z'
'1/3+x-y,2/3-y,2/3-z'
'y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'-x+y,-x,z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'-y,x-y,z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'x-y,x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg 0.00000 0.00000 0.00000 0.66667
Al 0.00000 0.00000 0.00000 0.33333
O1 0.00000 0.00000 0.37710 1.00000
H1 0.00000 0.00000 0.41440 1.00000
C 0.00000 0.00000 0.16700 0.08333
O2 0.09200 -0.09200 0.50000 0.08333
Wat 0.09200 -0.09200 0.50000 0.08333
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.01862 0.01862 0.02214 0.00931 0.00000 0.00000
Al 0.01862 0.01862 0.02214 0.00931 0.00000 0.00000
O1 0.03040 0.03040 0.02372 0.01520 0.00000 0.00000
H1 0.03825 0.03825 0.02609 0.01912 0.00000 0.00000
C 0.07650 0.07650 0.02609 0.03825 0.00000 0.00000
O2 0.13931 0.13931 0.02557 0.08612 0.00000 0.00000
Wat 0.13931 0.13931 0.02557 0.08612 0.00000 0.00000 |
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