|
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ 吼哈嘿: 金币+20, ★★★★★最佳答案 2018-05-23 16:14:30
这个结构可能并非是个新结构,我找了一下你看看这个晶体结构和你说的那个很类似:
#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_20647-ICSD
_database_code_ICSD 20647
_audit_creation_date 1983-12-31
_chemical_name_systematic 'Calcium iron oxide (2/15.6/25.6)'
_chemical_formula_structural 'Ca2.00 Fe15.57 O25.56'
_chemical_formula_sum 'Ca2 Fe15.57 O25.56'
_exptl_crystal_density_diffrn 4.63
_publ_section_title
'The crystal structure of hexagonal ferrite Ca2.95 Fe14.85 O2'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Doklady Akademii Nauk SSSR' 1983 273 1127 1129 DANKAS
loop_
_publ_author_name
'Arakcheeva, A.V.'
'Karpinskii, O.G.'
_cell_length_a 5.986(1)
_cell_length_b 5.986(1)
_cell_length_c 31.388(7)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 974.02
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P -3 c 1'
_symmetry_Int_Tables_number 165
_refine_ls_R_factor_all 0.045
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z+1/2'
2 '-x, -x+y, -z+1/2'
3 'y, x, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3
Ca2+ 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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Fe1 Fe3+ 2 b 0 0 0 0.57(5) 1. 0
Fe2 Fe3+ 12 g 0.3392(4) 0.1781(5) 0.07850(5) 0.70(2) 0.991(3) 0
Fe3 Fe3+ 4 d 0.3333 0.6666 0.0222(1) 0.90(4) 0.979(7) 0
Fe4 Fe3+ 4 c 0 0 0.1748(1) 1.16(5) 0.983(7) 0
Fe5 Fe3+ 4 d 0.6666 0.3333 0.1586(1) 1.48(5) 0.954(7) 0
Fe6 Fe3+ 6 f 0.6590(7) 0 0.25 1.35(5) 0.932(6) 0
Ca1 Ca2+ 4 d 0.3333 0.6666 0.1556(1) 0.85(5) 1. 0
O1 O2- 12 g 0.155(3) 0.311(2) 0.0399(3) 0.87(9) 1.04(2) 0
O2 O2- 4 d 0.6666 0.3333 0.0393(5) 1.1(2) 1. 0
O3 O2- 4 c 0 0 0.1118(4) 0.4(2) 1.01(3) 0
O4 O2- 12 g -.031(2) 0.470(2) 0.1117(2) 0.8(1) 1.03(2) 0
O5 O2- 12 g -.064(2) 0.662(2) 0.1874(3) 1.7(2) 1. 0
O6 O2- 2 a 0 0 0.25 2.6(5) 1.12(1) 0
O7 O2- 4 d 0.3333 0.6666 0.2414(7) 3.4(4) 1. 0
#End of TTdata_20647-ICSD
判定结构对不对,就通过高分辨衍射数据profile fitting/refinement 来看一下晶胞参数空间群和初始模型中原子有无缺失。
根据结果反馈,自己手动修正上述模型逼过去 |
|