|
|
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
#(C) 2018 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_187945-ICSD
_database_code_ICSD 187945
_audit_creation_date 2013-08-01
_chemical_name_systematic 'Triberyllium dialuminium hexasilicate'
_chemical_formula_structural 'Be3 Al2 (Si6 O18)'
_chemical_formula_sum 'Al2 Be3 O18 Si6'
_chemical_name_structure_type Beryl#-Al2Be3Si6O18
_chemical_name_mineral Beryl
_exptl_crystal_density_diffrn 2.63
_publ_section_title 'Structure analysis on synthetic emerald crystals'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physics and Chemistry of Minerals' 2013 40 439 446 PCMIDU
loop_
_publ_author_name
'Lee, Pei-Lun'
'Lee, Jiann-Shing'
'Huang, Eugene'
'Liao, Ju-Hsiou'
_cell_length_a 9.229(1)
_cell_length_b 9.229(1)
_cell_length_c 9.192(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 678.03
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 6/m c c'
_symmetry_Int_Tables_number 192
_refine_ls_R_factor_all 0.0232
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, z+1/2'
2 '-x+y, y, z+1/2'
3 '-y, -x, z+1/2'
4 'x, x-y, -z+1/2'
5 '-x+y, y, -z+1/2'
6 '-y, -x, -z+1/2'
7 'x-y, x, z'
8 'y, -x+y, z'
9 '-x, -y, z'
10 'x-y, x, -z'
11 'y, -x+y, -z'
12 '-x, -y, -z'
13 '-x, -x+y, -z+1/2'
14 'x-y, -y, -z+1/2'
15 'y, x, -z+1/2'
16 '-x, -x+y, z+1/2'
17 'x-y, -y, z+1/2'
18 'y, x, z+1/2'
19 '-x+y, -x, -z'
20 '-y, x-y, -z'
21 'x, y, -z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4
Be2+ 2
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
Si1 Si4+ 12 l 0.38717(6) 0.11570(6) 0 0.0051(2) 1. 0
Be1 Be2+ 6 f 0.5 0 0.25 0.0065(6) 1. 0
Al1 Al3+ 4 c 0.6667 0.3333 0.25 0.0041(3) 1. 0
O1 O2- 24 m 0.49857(11) 0.14538(12) 0.14520(10) 0.0078(2) 1. 0
O2 O2- 12 l 0.30954(15) 0.23650(18) 0 0.0106(3) 1. 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
Si1 Si4+ 0.0055(3) 0.0051(3) 0.0050(3) 0.0029(2) 0. 0.
Be1 Be2+ 0.0076(9) 0.0076(9) 0.0054(12) 0.0046(10) 0. 0.
Al1 Al3+ 0.0044(4) 0.0044(4) 0.0036(5) 0.0022(2) 0. 0.
O1 O2- 0.0093(4) 0.0082(4) 0.0071(4) 0.0053(3) -0.0023(3) -0.0021(4)
O2 O2- 0.0095(6) 0.0119(6) 0.0134(7) 0.0077(5) 0. 0.
#End of TTdata_187945-ICSD |
|
回复此楼
