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qschenbo263: ½ð±Ò+10, ¡ïÓаïÖú, Õâ¸öÎÒÓÐÁË¡¤¡¤¡¤¡¤ÕâÊÇÈýбÏàµÄ£¬ÎÒÒªµÄÊÇÕý½»ÏàµÄ£¬²»¹ý»¹ÊÇллÁË 2013-10-20 14:26:38
_database_code_ICSD                280908
_audit_creation_date               2003/04/01
_audit_update_record               2005/10/01
_chemical_name_systematic          'Tribarium Tetraphosphate(V)'
_chemical_formula_structural       'Ba3 (P4 O13)'
_chemical_formula_sum              'Ba3 O13 P4'

_cell_length_a                     7.557(1)
_cell_length_b                     8.618(1)
_cell_length_c                     10.582(1)
_cell_angle_alpha                  108.26(1)
_cell_angle_beta                   104.50(1)
_cell_angle_gamma                  102.37(1)
_cell_volume                       600.66
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_refine_ls_R_factor_all            .032
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, -y, -z'
  2        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+        2
O2-        -2
P5+        5
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
Ba1 Ba2+ 1 d 0.5 0 0 1. 0
Ba2 Ba2+ 1 b 0 0 0.5 1. 0
Ba3 Ba2+ 2 i 0.36448(4) -.22221(4) 0.27035(3) 1. 0
Ba4 Ba2+ 2 i -.14908(4) -.22935(4) -.23031(3) 1. 0
P1 P5+ 2 i 0.67328(18) -.79731(16) 0.36439(13) 1. 0
O1 O2- 2 i 0.7021(7) -.8590(5) 0.4845(4) 1. 0
O2 O2- 2 i 0.8231(6) -.8022(5) 0.2953(5) 1. 0
O3 O2- 2 i 0.4678(5) -.8853(5) 0.2589(4) 1. 0
O4 O2- 2 i 0.6931(6) -.5923(5) 0.4392(4) 1. 0
P2 P5+ 2 i 0.66111(18) -.46114(16) 0.36628(13) 1. 0
O5 O2- 2 i 0.7348(7) -.2855(5) 0.4820(4) 1. 0
O6 O2- 2 i 0.4588(6) -.5152(6) 0.2721(5) 1. 0
O7 O2- 2 i 0.8044(7) -.4632(6) 0.2796(5) 1. 0
P3 P5+ 2 i 0.84691(18) -.52350(16) 0.13519(14) 1. 0
O8 O2- 2 i 1.0572(6) -.4979(6) 0.1840(5) 1. 0
O9 O2- 2 i 0.7222(7) -.6974(5) 0.0294(4) 1. 0
O10 O2- 2 i 0.8026(6) -.3915(5) 0.0675(4) 1. 0
P4 P5+ 2 i 0.83901(17) -.18521(16) 0.14304(13) 1. 0
O11 O2- 2 i 0.8093(6) -.1206(5) 0.0241(4) 1. 0
O12 O2- 2 i 1.0474(5) -.1049(5) 0.2437(4) 1. 0
O13 O2- 2 i 0.6970(5) -.1691(5) 0.2196(4) 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
Ba1 Ba2+ 0.0107(2) 0.0116(2) 0.0124(2) 0.00328(16) 0.00484(16) 0.00450(16)
Ba2 Ba2+ 0.0086(2) 0.0139(2) 0.0091(2) 0.00191(16) 0.00249(15) 0.00303(16)
Ba3 Ba2+ 0.00881(16) 0.01054(18) 0.01359(18) 0.00363(12) 0.00437(12)
0.00637(12)
Ba4 Ba2+ 0.00899(17) 0.00994(17) 0.01224(18) 0.00368(12) 0.00422(12)
0.00586(12)
P1 P5+ 0.0079(5) 0.0091(6) 0.0088(6) 0.0033(4) 0.0023(4) 0.0040(4)
O1 O2- 0.028(2) 0.0167(19) 0.0156(19) 0.0132(17) 0.0065(16) 0.0110(16)
O2 O2- 0.0187(19) 0.0165(19) 0.035(2) 0.0060(16) 0.0211(18) 0.0088(18)
O3 O2- 0.0087(16) 0.0114(17) 0.0150(18) 0.0029(13) 0.0009(13) 0.0030(14)
O4 O2- 0.0186(18) 0.0085(16) 0.0120(17) 0.0059(14) 0.0040(14) 0.0047(13)
P2 P5+ 0.0075(5) 0.0079(5) 0.0081(5) 0.0020(4) 0.0026(4) 0.0023(4)
O5 O2- 0.033(2) 0.0086(17) 0.0151(19) 0.0015(16) 0.0077(17) 0.0020(14)
O6 O2- 0.0105(17) 0.021(2) 0.038(3) 0.0013(16) -0.0026(17) 0.016(2)
O7 O2- 0.036(2) 0.030(2) 0.026(2) 0.020(2) 0.021(2) 0.0181(19)
P3 P5+ 0.0081(5) 0.0072(5) 0.0092(6) 0.0020(4) 0.0031(4) 0.0025(4)
O8 O2- 0.0117(17) 0.021(2) 0.033(2) 0.0053(15) 0.0051(16) 0.0150(18)
O9 O2- 0.031(2) 0.0086(17) 0.016(2) -0.0063(16) -0.0016(17) 0.0020(15)
O10 O2- 0.0154(17) 0.0080(16) 0.0111(17) 0.0023(14) 0.0022(14) 0.0027(13)
P4 P5+ 0.0071(5) 0.0089(5) 0.0078(6) 0.0029(4) 0.0022(4) 0.0041(4)
O11 O2- 0.0204(19) 0.0156(18) 0.0125(18) 0.0099(15) 0.0062(15) 0.0080(15)
O12 O2- 0.0074(15) 0.0126(17) 0.0142(18) 0.0045(13) 0.0008(13) 0.0033(14)
O13 O2- 0.0121(16) 0.0126(17) 0.023(2) 0.0044(14) 0.0120(15) 0.0066(15)
#End of data_280908-ICSD
2Â¥2013-10-19 23:45:34
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