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nash603(½ð±Ò+2):лл°ï棡 2010-11-03 18:44:43
yygoodboy(½ð±Ò+4): 2010-11-03 21:11:47
data_419180-ICSD
_database_code_ICSD                419180
_audit_creation_date               2009-02-01
_chemical_name_systematic
'Cadmium diborate - HP'
_chemical_formula_structural      
'Cd (B2 O4)'
_chemical_formula_sum              
'B2 Cd1 O4'
_publ_section_title               
'B2 Cd1 O4'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chemistry - A European Journal' 2008 14 6149 6154 CEUJED
loop_
_publ_author_name
Knyrim, J.S.;Emme, H.;Doeblinger, M.;Oeckler, O.;Weil, M.;Huppertz, H.
_cell_length_a                     8.8521(16)
_cell_length_b                     8.8521(16)
_cell_length_c                     7.1672(8)
_cell_angle_alpha                  90.00
_cell_angle_beta                   90.00
_cell_angle_gamma                  120.00
_cell_volume                       486.3702
_cell_formula_units_Z              8.000
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_refine_ls_R_factor_all            0.0163
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x-y, x, z+1/2'
   2   'y, -x+y, z+1/2'
   3   '-x, -y, z+1/2'
   4   '-x+y, -x, z'
   5   '-y, x-y, z'
   6   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+     2.
B3+     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
Cd1 Cd2+ 6 c 0.48061(3) 0.957290(13) 0.542041(18) 0.00703(2) 1
Cd2 Cd2+ 2 a 0.0000 0.0000 0.56427(2) 0.00740(3) 1
B1 B3+ 2 b 0.6667 0.3333 0.7548(5) 0.0047(4) 1
B2 B3+ 2 b 0.6667 0.3333 0.3653(4) 0.0042(4) 1
B3 B3+ 6 c 0.3273(2) 0.1522(4) 0.7318(3) 0.0045(4) 1
B4 B3+ 6 c 0.1514(4) 0.8227(4) 0.8454(3) 0.0042(4) 1
O1 O2- 2 b 0.6667 0.3333 0.5612(3) 0.0098(3) 1
O2 O2- 6 c 0.32888(16) 0.08994(17) 0.5378(2) 0.00533(16) 1
O3 O2- 6 c 0.18459(18) 0.0034(2) 0.8284(2) 0.00558(18) 1
O4 O2- 6 c 0.4927(2) 0.2048(2) 0.8307(2) 0.00511(18) 1
O5 O2- 6 c 0.29338(19) 0.29863(19) 0.71983(19) 0.00549(18) 1
O6 O2- 6 c 0.3069(2) 0.8106(2) 0.79417(16) 0.0041(2) 1
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
Cd1 Cd2+ 0.00838(5) 0.00923(4) 0.00613(4) 0.00639(4) 0.00003(9) -0.00063(3)
Cd2 Cd2+ 0.00797(4) 0.00797(4) 0.00626(6) 0.00399(2) 0.000 0.000
B1 B3+ 0.0038(6) 0.0038(6) 0.0064(10) 0.0019(3) 0.000 0.000
B2 B3+ 0.0033(6) 0.0033(6) 0.0061(9) 0.0017(3) 0.000 0.000
B3 B3+ 0.0025(6) 0.0058(10) 0.0053(7) 0.0021(6) -0.0007(4) 0.0006(6)
B4 B3+ 0.0037(9) 0.0046(9) 0.0040(6) 0.0019(8) 0.0007(6) 0.0012(6)
O1 O2- 0.0128(4) 0.0128(4) 0.0037(7) 0.0064(2) 0.000 0.000
O2 O2- 0.0077(4) 0.0057(4) 0.0042(4) 0.0045(3) 0.0001(4) 0.0002(4)
O3 O2- 0.0041(4) 0.0042(4) 0.0086(4) 0.0022(4) 0.0027(4) 0.0015(5)
O4 O2- 0.0026(4) 0.0059(4) 0.0056(4) 0.0011(4) -0.0007(4) 0.0008(4)
O5 O2- 0.0057(5) 0.0056(5) 0.0061(4) 0.0035(4) 0.0022(4) 0.0007(4)
O6 O2- 0.0041(5) 0.0034(6) 0.0051(5) 0.0021(4) 0.0014(3) 0.0017(3)
#End of data_419180-ICSD
2Â¥2010-11-03 17:18:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

njutzl

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°ïÄãÕÒÁËÀÏ´ó»á ¼ìË÷½á¹ûÀïÂôŪ ¸ù±¾Ã»Õâ¸ö   
3Â¥2010-11-03 17:22:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

njutzl

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¡ï
nash603(½ð±Ò+1):ÈÔÈ»¸ÐлÄãµÄ°ï棡 2010-11-03 18:45:10
yygoodboy(½ð±Ò+1): 2010-11-03 21:13:03
ÒýÓûØÌû:
Originally posted by njutzl at 2010-11-03 17:22:28:
°ïÄãÕÒÁËÀÏ´ó»á ¼ìË÷½á¹ûÀïÂôŪ ¸ù±¾Ã»Õâ¸ö   

²»ºÃÒâ˼ Îҵİ汾±È½Ï¾ÃÁË
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