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西瓜豆豆

新虫 (正式写手)

[求助] Al2Y4O9的cif 已有1人参与

麻烦哪位大神帮忙找一下Al2Y4O9的cif,比较着急,多谢多谢!!

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leiws

至尊木虫 (职业作家)

木虫浪子

【答案】应助回帖

感谢参与,应助指数 +1
#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_51076-ICSD
_database_code_ICSD 51076
_audit_creation_date 2001-07-16
_chemical_name_systematic 'Tetrayttrium dialuminium oxide'
_chemical_formula_structural 'Y4 Al2 O9'
_chemical_formula_sum 'Al2 O9 Y4'
_chemical_name_structure_type Lavenite-NaCa(Zr0.4Ti0.6)Mn(Si2O7)OF
_exptl_crystal_density_diffrn 4.44
_cell_measurement_temperature 1298.
_publ_section_title 'High-temperature neutron diffraction study of Y4 Al2 O9'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1998 141 466 474 JSSCBI
loop_
_publ_author_name
'Yamane, H.'
'Shimada, M.'
'Hunter, B.A.'
_cell_length_a 7.4579(3)
_cell_length_b 10.5310(4)
_cell_length_c 11.1498(5)
_cell_angle_alpha 90.
_cell_angle_beta 108.806(3)
_cell_angle_gamma 90.
_cell_volume 828.95
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_refine_ls_R_factor_all 0.0113
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3
Al3+ 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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Y1 Y3+ 4 e 0.5244(11) 0.1080(8) 0.7870(8) 2.5(2) 1. 0
Y2 Y3+ 4 e 0.0237(10) 0.0955(6) 0.8050(6) 1.25(14) 1. 0
Y3 Y3+ 4 e 0.3379(11) 0.1215(8) 0.4337(7) 2.0(2) 1. 0
Y4 Y3+ 4 e 0.8363(11) 0.1237(8) 0.4169(7) 1.9(2) 1. 0
Al1 Al3+ 4 e 0.217(2) 0.181(2) 0.1320(14) 1.7(2) 1. 0
Al2 Al3+ 4 e 0.639(2) 0.1800(14) 0.1098(14) 1.7(2) 1. 0
O1 O2- 4 e 0.790(2) 0.2314(11) 0.7489(10) 2.7(2) 1. 0
O2 O2- 4 e 0.2373(13) 0.2367(9) 0.7690(8) 1.4(2) 1. 0
O3 O2- 4 e 0.214(2) 0.0235 0.1607(11) 2.6(2) 1. 0
O4 O2- 4 e 0.0737(13) 0.2342(11) 0.9834(9) 3.1(2) 1. 0
O5 O2- 4 e 0.431(2) 0.2366(8) 0.1137(10) 2.9(2) 1. 0
O6 O2- 4 e 0.6303(13) 0.2304(9) 0.9570(8) 2.0(2) 1. 0
O7 O2- 4 e 0.698(2) 0.0281(13) 0.1528(12) 3.4(2) 1. 0
O8 O2- 4 e 0.083(2) -.0041(11) 0.3939(13) 2.8(2) 1. 0
O9 O2- 4 e 0.563(2) 0.0057(9) 0.3878(11) 1.5(2) 1. 0
#End of TTdata_51076-ICSD
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