#(C) 2015 by Fachinformationszentrum Karlsruhe.  All rights reserved.
data_56581-ICSD
_database_code_ICSD 56581
_audit_creation_date 2003-04-01
_audit_update_record 2010-02-01
_chemical_name_systematic 'Dicalcium ruthenate'
_chemical_formula_structural 'Ca2 (Ru O4)'
_chemical_formula_sum 'Ca2 O4 Ru1'
_chemical_name_structure_type Ca2RuO4
_exptl_crystal_density_diffrn 4.58
_cell_measurement_temperature 295.
_publ_section_title

;
Crystal and magnetic structure of Ca2 Ru O4: Magnetoelastic coupling and the
metal-insulator transition
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 1998 58 847
861 PRBMDO
loop_
_publ_author_name
'Braden, M.'
'Andre, G.'
'Nakatsuji, S.'
'Maeno, Y.'
_cell_length_a 5.4097(3)
_cell_length_b 5.4924(4)
_cell_length_c 11.9613(6)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 355.4
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
_refine_ls_R_factor_all 0.0685
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+1/2'
3 '-x+1/2, y+1/2, z'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z+1/2'
7 'x+1/2, -y+1/2, -z'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2
Ru4+ 4
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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 8 c 0.0086(6) 0.0474(6) 0.3518(2) 0.0093(9) 1. 0
Ru1 Ru4+ 4 a 0 0 0 0.0038(6) 1. 0
O1 O2- 8 c 0.1991(4) 0.3013(5) 0.0234(2) . 1. 0
O2 O2- 8 c -.0576(3) -.0154(5) 0.1646(2) . 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
O1 O2- 0.0140(14) 0.0060(6) 0.0144(14) 0 0 0
O2 O2- 0.0125(10) 0.0125 0.0093(9) 0 0 0
#End of TTdata_56581-ICSD