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【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
490522989: 金币+5, ★★★★★最佳答案 2012-11-29 09:34:50
data_81097-ICSD
_database_code_ICSD 81097
_audit_creation_date 1997/05/13
_audit_update_record 2006/04/01
_chemical_name_systematic
;
Dicalcium Silicate - Alpha'
;
_chemical_formula_structural 'Ca2 (Si O4)'
_chemical_formula_sum 'Ca2 O4 Si1'
_publ_section_title
;
Rietveld crystal structure refinements, crystal chemistry and
calculated powder diffraction data for the polymorphs of dicalcium
silicate and related phases
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)'
1995 169 1 35 68 NJMIAK
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1- 1 123 GBOPT5
_publ_author_name
;
Mumme, W.G.;Hill, R.J.;Bushnell, G.W.;Segnit, E.R.
;
_cell_length_a 6.7673(4)
_cell_length_b 5.5191(4)
_cell_length_c 9.3031(6)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 347.47
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
_refine_ls_R_factor_all 0.036
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2
O2- -2
Si4+ 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
Ca1 Ca2+ 8 d 0.3344(5) 0.2815(18) 0.5725(4) 0.5 0 0.87(3)
Ca2 Ca2+ 8 d 0.9947(4) 0.2721(22) 0.2939(4) 0.5 0 0.74(3)
Si1 Si4+ 4 c 0.7780(6) 0.25 0.5889(6) 1. 0 0.87(2)
O1 O2- 8 d 0.9952(14) 0.3075(28) 0.5540(9) 0.5 0 1.18(5)
O2 O2- 8 d 0.7485(19) 0.0424(25) 0.6939(16) 0.5 0 1.25(6)
O3 O2- 8 d 0.6727(17) 0.1807(23) 0.4487(12) 0.5 0 1.52(6)
O4 O2- 8 d 0.6939(23) 0.4845(32) 0.6474(16) 0.5 0 2.17(9)
#End of data_81097-ICSD |
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