
#(C) 2014 by Fachinformationszentrum Karlsruhe.  All rights reserved.
data_280779-ICSD
_database_code_ICSD 280779
_audit_creation_date 2002-10-01
_audit_update_record 2006-04-01
_chemical_name_systematic 'Lutetium manganate(III)'
_chemical_formula_structural 'Lu (Mn O3)'
_chemical_formula_sum 'Lu1 Mn1 O3'
_chemical_name_structure_type LuMnO3
_exptl_crystal_density_diffrn 7.72
_publ_section_title 'Hexagonal Lu Mn O3 revisited'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica, Section E. Structure Reports Online' 2001 57
101 103 ACSEBH
loop_
_publ_author_name
'van Aken, B.B.'
'Meetsma, A.'
'Palstra, T.T.M.'
_cell_length_a 6.038(1)
_cell_length_b 6.038(1)
_cell_length_c 11.361(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 358.7
_cell_formula_units_Z 6
_symmetry_space_group_name_H-M 'P 63 c m'
_symmetry_Int_Tables_number 185
_refine_ls_R_factor_all 0.027
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, z+1/2'
2 '-x+y, y, z+1/2'
3 '-y, -x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 '-x, -x+y, z'
8 'x-y, -y, z'
9 'y, x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Lu3+ 3
Mn3+ 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
_atom_site_attached_hydrogens
Lu1 Lu3+ 2 a 0 0 0.27394(6) . 1. 0
Lu2 Lu3+ 4 b -.66667 -.33333 0.23038(2) . 1. 0
Mn1 Mn3+ 6 c -.3355(10) -.3355(10) -.00077(13) . 1. 0
O1 O2- 6 c -.3070(18) -.3070(18) 0.1642(6) . 1. 0
O2 O2- 6 c -.3614(17) -.3614(17) -.1638(6) . 1. 0
O3 O2- 2 a 0 0 -.0285(12) . 1. 0
O4 O2- 4 b -.66667 -.33333 0.0190(9) . 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
Lu1 Lu3+ 0.0044(2) 0.0044(2) 0.0043(2) 0.0022(1) 0 0
Lu2 Lu3+ 0.0041(1) 0.0041(1) 0.0056(2) 0.0021(1) 0 0
Mn1 Mn3+ 0.0053(14) 0.0053(6) 0.0023(3) 0.0016(7) -.0005 -.0005(3)
O1 O2- 0.007(3) 0.007(3) 0.004(2) 0.005(3) 0.0015(17) 0.0015(17)
O2 O2- 0.006(3) 0.006(3) 0.007(2) 0.002(3) -.0018(17) -.0018(17)
O3 O2- 0.004(2) 0.004(2) 0.002(5) 0.0019(12) 0 0
O4 O2- 0.009(3) 0.009(3) 0.005(4) 0.0045(14) 0 0
#End of TTdata_280779-ICSD