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lizx1990

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HighscoreµÄReference code£º00-035-0754
space group£ºR-3c£¬space group number£º167
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lizx1990: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ²»ºÃÒâ˼»Ø¸´ÍíÁË£¬Ð»Ð»À²£¡ 2013-12-23 10:57:10
data_95979-ICSD
_database_code_ICSD                95979
_audit_creation_date               2004/04/01
_chemical_name_systematic
;
Lithium Dititanium Tris(phosphate(V))
;
_chemical_formula_structural       'Li Ti2 (P O4)3'
_chemical_formula_sum              'Li1 O12 P3 Ti2'
_publ_section_title
;
On the structure of Li3 Ti2 (P O4)3
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Materials Chemistry' 2002 12 2971 2978 JMACEP
_publ_author_name
;
Aatiq, A.; Menetrier, M.; Croguennec, L.; Suard, E.; Delmas, C.
;
_cell_length_a                     8.5110(1)
_cell_length_b                     8.5110(1)
_cell_length_c                     20.843(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1307.53
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
_refine_ls_R_factor_all            .0399
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, y, z+.5'
  8        'x, x-y, z+.5'
  9        '-y, -x, z+.5'
10        '-x+y, -x, z'
11        '-y, x-y, z'
12        'x, y, z'
13        'x-y+.6666, -y+.3333, -z+.8333'
14        'x-y+.3333, -y+.6666, -z+.1666'
15        '-x+.6666, -x+y+.3333, -z+.8333'
16        '-x+.3333, -x+y+.6666, -z+.1666'
17        'y+.6666, x+.3333, -z+.8333'
18        'y+.3333, x+.6666, -z+.1666'
19        'x-y+.6666, x+.3333, -z+.3333'
20        'x-y+.3333, x+.6666, -z+.6666'
21        'y+.6666, -x+y+.3333, -z+.3333'
22        'y+.3333, -x+y+.6666, -z+.6666'
23        '-x+.6666, -y+.3333, -z+.3333'
24        '-x+.3333, -y+.6666, -z+.6666'
25        '-x+y+.6666, y+.3333, z+.8333'
26        '-x+y+.3333, y+.6666, z+.1666'
27        'x+.6666, x-y+.3333, z+.8333'
28        'x+.3333, x-y+.6666, z+.1666'
29        '-y+.6666, -x+.3333, z+.8333'
30        '-y+.3333, -x+.6666, z+.1666'
31        '-x+y+.6666, -x+.3333, z+.3333'
32        '-x+y+.3333, -x+.6666, z+.6666'
33        '-y+.6666, x-y+.3333, z+.3333'
34        '-y+.3333, x-y+.6666, z+.6666'
35        'x+.6666, y+.3333, z+.3333'
36        'x+.3333, y+.6666, z+.6666'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+        1
O2-        -2
P5+        5
Ti4+        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_B_iso_or_equiv
Li1 Li1+ 6 b 0. 0. 0. 1. 0 4.8(9)
Ti1 Ti4+ 12 c 0. 0. 0.1421(6) 1. 0 0.7(1)
P1 P5+ 18 e 0.2903(7) 0. 0.250 1. 0 0.5(1)
O1 O2- 36 f 0.1850(6) 0.9960(7) 0.1901(1) 1. 0 0.94(6)
O2 O2- 36 f 0.1884(6) 0.1641(5) 0.0810(2) 1. 0 0.69(6)

#End of data_95979-ICSD
2Â¥2013-12-18 18:40:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lww0928

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