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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
Fone: 金币+90, ★★★★★最佳答案, 谢谢啦，其它的应该是一样的，晶胞参数略微变化而已，非常感谢！！！！！ 2013-12-06 14:25:42
只找到Pb ( Zr0.745 Ti0.255 ) O3的cif
data_86134-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 86134
_audit_creation_date 1999/11/30
_chemical_name_systematic
;
Lead Zirconium Titanium Oxide (1/0.75/0.25/3)
;
_chemical_formula_structural 'Pb (Zr0.745 Ti0.255) O3'
_chemical_formula_sum 'O3 Pb1 Ti0.255 Zr0.745'
_publ_section_title
;
A neutron diffraction investigation into the rhombohedral phases of
the perovskite series Pb Zr1-x Tix O3
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics: Condensed Matter' 1998 10 6251 6269 JCOMEL
_publ_author_name
;
Corker, D.L.;Glazer, A.M.;Whatmore, R.W.;Stallard, A.;Fauth, F.
;
_cell_length_a 5.8134(1)
_cell_length_b 5.8134(1)
_cell_length_c 14.3500(3)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 419.99
_cell_formula_units_Z 6
_symmetry_space_group_name_H-M 'R 3 c H'
_symmetry_Int_Tables_number 161
_refine_ls_R_factor_all .031
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+y, y, z+.5'
2 'x, x-y, z+.5'
3 '-y, -x, z+.5'
4 '-x+y, -x, z'
5 '-y, x-y, z'
6 'x, y, z'
7 '-x+y+.6666, y+.3333, z+.8333'
8 '-x+y+.3333, y+.6666, z+.1666'
9 'x+.6666, x-y+.3333, z+.8333'
10 'x+.3333, x-y+.6666, z+.1666'
11 '-y+.6666, -x+.3333, z+.8333'
12 '-y+.3333, -x+.6666, z+.1666'
13 '-x+y+.6666, -x+.3333, z+.3333'
14 '-x+y+.3333, -x+.6666, z+.6666'
15 '-y+.6666, x-y+.3333, z+.3333'
16 '-y+.3333, x-y+.6666, z+.6666'
17 'x+.6666, y+.3333, z+.3333'
18 'x+.3333, y+.6666, z+.6666'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
Pb2+ 2
Ti4+ 4
Zr4+ 4
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_U_iso_or_equiv
Pb1 Pb2+ 6 a 0 0 0.2821(2) 1. 0 0
Ti1 Ti4+ 6 a 0 0 0.021(2) 0.255(3) 0 0.0007(3)
Zr1 Zr4+ 6 a 0 0 0.0132(3) 0.745(3) 0 0.0007(3)
O1 O2- 18 b 0.15287(32) 0.34533(24) 0.08333 1. 0 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Pb1 Pb2+ 0.0217(2) 0.0217(2) 0.0012(1) 0.0108(1) 0 0
O1 O2- 0.0203(6) 0.0083(4) 0.0028(1) 0.003(1) -.0011(8) -.0018(2)
#End of data_86134-ICSD
Pb ( Zr0.652 Ti0.348 ) O3和Pb ( Zr0.796 Ti0.204 ) O3没找到，但是找到Pb ( Zr0.65 Ti0.35 ) O3和Pb ( Zr0.8 Ti0.2 ) O3的，因为我查了下，Pb ( ZrxTi1-x ) O3的cif，0.65<x<0.7和0.796<x<0.9均为一个空间群，对称性没发生变化，不知道你是否要 |
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回复此楼
Fone