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【答案】应助回帖
★ 感谢参与,应助指数 +1 sunyang1988: 金币+1, 谢谢帮助 2013-12-27 09:01:33
II的cif文件如下, I的2009版本查不到
data_4242-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 4242
_audit_creation_date 1980/01/01
_audit_update_record 1999/01/19
_chemical_name_systematic
;
Dilanthanum Bis(carbonate) Dihydroxide
;
_chemical_formula_structural 'La2 (C O3)2 (O H)2'
_chemical_formula_sum 'C2 H2 La2 O8'
_chemical_name_mineral Ancylite-(Ce)
_publ_section_title
;
The crystal structure of ancylite, (RE)x (Ca, Sr)2-x (C O3)2 (O H)x
(2-x)(H2 O)
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1975 60 280 284 AMMIAY
_publ_author_name
;
dal Negro, A.;Rossi, G.;Tazzoli, V.
;
_cell_length_a 5.03(1)
_cell_length_b 8.52(1)
_cell_length_c 7.29(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 312.42
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P m c n'
_symmetry_Int_Tables_number 62
_refine_ls_R_factor_all .059
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+.5, z+.5'
2 '-x+.5, y, z'
3 'x+.5, y+.5, -z+.5'
4 '-x, -y, -z'
5 '-x, y+.5, -z+.5'
6 'x+.5, -y, -z'
7 '-x+.5, -y+.5, z+.5'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
H1+ 1
La3+ 3
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
La1 La3+ 4 c 0.25 0.3399(1) 0.6476(1) 1. 0
C1 C4+ 4 c 0.75 0.1905(14) 0.8099(18) 1. 0
O1 O2- 4 c 0.75 0.3181(12) 0.7210(16) 1. 0
O2 O2- 8 d 0.5297(14) 0.1218(8) 0.852(1) 1. 0
O3 O2- 4 c 0.25 0.4135(14) 0.9749(14) 1. 1
#Position of 4 Elements of H Are Undetermined.
#End of data_4242-ICSD |
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