
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_203142-ICSD
_database_code_ICSD 203142
_audit_creation_date 1990-12-27
_chemical_name_common 'Rubidium lithium praseodymium(IV) oxide (2/14/3/14)'
_chemical_formula_structural 'Rb2 Li14 Pr3 O14'
_chemical_formula_sum 'Li14 O14 Pr3 Rb2'
_chemical_name_structure_type K2Li14Pb3O4
_exptl_crystal_density_diffrn 3.86
_citation_title
'Das Erste Oxopraseodymat Mit Oktaeder-Tripel: Rb2 Li14 (Pr3 O14)'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the Less-Common Metals' 1989 156 97 104 JCOMAH
loop_
_citation_author_citation_id
_citation_author_name
primary 'Voigt, S.'
primary 'Hoppe, R.'
_cell_length_a 13.168
_cell_length_b 8.069
_cell_length_c 7.41
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 787.33
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'I m m m'
_space_group_IT_number 71
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, -z'
2 'x, -y, z'
3 '-x, y, z'
4 '-x, -y, -z'
5 '-x, -y, z'
6 '-x, y, -z'
7 'x, -y, -z'
8 'x, y, z'
9 'x+1/2, y+1/2, -z+1/2'
10 'x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z+1/2'
12 '-x+1/2, -y+1/2, -z+1/2'
13 '-x+1/2, -y+1/2, z+1/2'
14 '-x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z+1/2'
16 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr4+ 4
Rb1+ 1
Li1+ 1
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
Pr1 Pr4+ 4 e 0.2731(1) 0 0 . 1.
Pr2 Pr4+ 2 a 0 0 0 . 1.
Rb1 Rb1+ 4 j 0.5 0 0.2678(2) . 1.
Li1 Li1+ 4 h 0.5 0.3468(27) 0 . 1.
Li2 Li1+ 8 n 0.2266(3) 0.3568(24) 0 . 1.
Li3 Li1+ 16 o 0.1358(10) 0.1558(15) 0.2773(14) . 1.
O1 O2- 8 m 0.2536(5) 0 0.7084(9) . 1.
O2 O2- 4 i 0 0 0.2983(11) . 1.
O3 O2- 8 n 0.1309(5) 0.1844(8) 0 . 1.
O4 O2- 8 n 0.3723(5) 0.2194(8) 0 . 1.
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
Pr1 Pr4+ 0.0093(3) 0.0103(3) 0.0083(3) 0 0 0
Pr2 Pr4+ 0.0090(4) 0.0102(5) 0.0092(5) 0 0 0
Rb1 Rb1+ 0.0255(6) 0.0395(9) 0.0240(7) 0 0 0
Li1 Li1+ 0.0297(46) 0.0129(45) 0.0100(44) 0 0 0
Li2 Li1+ 0.0256(42) 0.0364(45) 0.0088(39) -0.0058(43) 0 0
Li3 Li1+ 0.0237(34) 0.0320(38) 0.0166(34) 0.0090(39) -0.0062(37) -0.0074(34)
O1 O2- 0.0195(25) 0.0215(29) 0.0092(23) 0 -0.0023(21) 0
O2 O2- 0.0158(31) 0.0168(33) 0.0082(29) 0 0 0
O3 O2- 0.0182(23) 0.0127(23) 0.0132(22) -0.0020(26) 0 0
O4 O2- 0.0192(25) 0.0198(26) 0.0121(22) -0.0046(26) 0 0
#End of TTdata_203142-ICSD