data_2014609 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first i9 _journal_page_last i13 _publ_section_title ; Two new phosphate langbeinites, Rb~2~YbTi(PO~4~)~3~ and Rb~2~Yb~0.32~Ti~1.68~(PO~4~)~3~, investigated at 293 and 150 K ; loop_ _publ_author_name 'Joacim C. M. Gustafsson' 'Stefan T. Norberg' 'G\"oran Svensson' 'J\"orgen Albertsson' _chemical_name_common 'Langbeinite' _chemical_formula_moiety 'O12 P3 Rb2 Ti1 Yb1' _chemical_formula_sum 'O12 P3 Rb2 Ti1 Yb1' _chemical_formula_structural ; 'Rb2 (Ti0.675 Yb0.325)(Ti0.325 Yb0.675) (P O4)3' ; _chemical_formula_iupac 'Rb2 Yb Ti (P O4)3' _chemical_formula_weight 676.79 _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P 21 3' _symmetry_space_group_name_Hall 'P_2ac_2ab_3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' _cell_length_a 10.2111(2) _cell_length_b 10.2111(2) _cell_length_c 10.2111(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1064.68(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 4.222 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Rb1 0.42962(4) 0.57038(4) 1.07038(4) 0.01426(14) Uani d S 1 . . Rb Rb2 0.20787(5) 0.79213(5) 1.29213(5) 0.01597(15) Uani d S 1 . . Rb Yb1 0.08332(2) 0.58332(2) 0.91668(2) 0.00616(9) Uani d SP 0.6744(17) . . Yb Ti1 0.08332(2) 0.58332(2) 0.91668(2) 0.00616(9) Uani d SP 0.3256(17) . . Ti Yb2 0.35221(4) 0.85221(4) 0.64779(4) 0.00751(16) Uani d SP 0.3256(17) . . Yb Ti2 0.35221(4) 0.85221(4) 0.64779(4) 0.00751(16) Uani d SP 0.6744(17) . . Ti P 0.26476(13) 0.87871(12) 0.95816(13) 0.0143(2) Uani d . 1 . . P O1 0.4028(4) 0.8522(4) 1.0053(4) 0.0262(8) Uani d . 1 . . O O2 0.1802(5) 0.7567(5) 0.9798(5) 0.0329(11) Uani d . 1 . . O O3 0.2638(5) 0.9172(5) 0.8120(5) 0.0306(9) Uani d . 1 . . O O4 0.2036(5) 0.9910(5) 1.0376(6) 0.0377(12) Uani d . 1 . . O loop_ _atom_site_aniso_label _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 Rb1 0.01426(14) 0.01426(14) 0.01426(14) 0.00142(15) 0.00142(15) -0.00142(15) Rb2 0.01597(15) 0.01597(15) 0.01597(15) 0.00084(15) 0.00084(15) -0.00084(15) Yb1 0.00616(9) 0.00616(9) 0.00616(9) -0.00081(7) 0.00081(7) 0.00081(7) Ti1 0.00616(9) 0.00616(9) 0.00616(9) -0.00081(7) 0.00081(7) 0.00081(7) Yb2 0.00751(16) 0.00751(16) 0.00751(16) 0.00029(11) -0.00029(11) -0.00029(11) Ti2 0.00751(16) 0.00751(16) 0.00751(16) 0.00029(11) -0.00029(11) -0.00029(11) P 0.0171(5) 0.0102(5) 0.0155(5) -0.0003(4) -0.0007(4) -0.0006(4) O1 0.028(2) 0.0252(19) 0.0253(19) 0.0096(17) -0.0056(16) -0.0005(16) O2 0.040(3) 0.025(2) 0.034(2) -0.0139(19) 0.005(2) -0.0043(19) O3 0.039(2) 0.026(2) 0.028(2) -0.003(2) -0.0108(18) 0.0151(18) O4 0.025(2) 0.027(2) 0.061(3) 0.0068(18) -0.008(2) -0.025(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rb1 O1 11_665 2.966(4) ? Rb1 O1 8_646 2.966(4) ? Rb1 O1 . 2.966(4) ? Rb1 O4 7_466 3.072(5) ? Rb1 O4 12_457 3.072(5) ? Rb1 O4 3_567 3.072(5) ? Rb1 O2 3_567 3.151(6) ? Rb1 O2 7_466 3.151(6) ? Rb1 O2 12_457 3.151(6) ? Rb1 O2 11_665 3.311(6) ? Rb1 O2 8_646 3.311(6) ? Rb1 O2 . 3.311(6) ? Rb2 O3 2_575 2.989(5) ? Rb2 O3 10_657 2.989(5) ? Rb2 O3 5_456 2.989(5) ? Rb2 O2 11_665 3.222(5) ? Rb2 O2 8_646 3.222(5) ? Rb2 O2 . 3.222(5) ? Rb2 O4 11_665 3.299(6) ? Rb2 O4 8_646 3.299(6) ? Rb2 O4 . 3.299(6) ? Rb2 O4 2_575 3.464(6) ? Rb2 O4 10_657 3.464(6) ? Rb2 O4 5_456 3.464(6) ? Yb1 O1 9_455 2.113(4) ? Yb1 O1 8_646 2.113(4) ? Yb1 O1 3_467 2.113(4) ? Yb1 O2 . 2.128(5) ? Yb1 O2 7_466 2.128(5) ? Yb1 O2 10_656 2.128(5) ? Yb1 P 9_455 3.5163(14) ? Yb1 P 8_646 3.5163(14) ? Yb1 P 3_467 3.5163(14) ? Yb1 Rb1 2_564 3.8710(3) ? Yb2 O3 . 2.017(5) ? Yb2 O3 10_656 2.017(5) ? Yb2 O3 7_466 2.017(5) ? Yb2 O4 6_675 2.039(4) ? Yb2 O4 11_664 2.039(4) ? Yb2 O4 2_574 2.039(4) ? Yb2 P . 3.3037(14) ? Yb2 P 7_466 3.3037(14) ? Yb2 P 10_656 3.3037(14) ? Yb2 Rb1 4_656 3.8586(10) ? Yb2 Rb2 1_554 3.9671(4) ? P O1 . 1.514(4) ? P O2 . 1.532(5) ? P O4 . 1.536(5) ? P O3 . 1.543(5) ? P Rb1 3_467 3.4736(14) ? P Yb1 3_567 3.5163(14) ? P Rb2 2_574 3.7747(14) ? O1 Ti1 3_567 2.113(4) ? O1 Yb1 3_567 2.113(4) ? O2 Rb1 3_467 3.151(6) ? O3 Rb2 2_574 2.989(5) ? O3 Rb1 3_467 3.620(5) ? O4 Ti2 2_575 2.039(4) ? O4 Yb2 2_575 2.039(4) ? O4 Rb1 3_467 3.072(5) ? O4 Rb2 2_574 3.464(6) ?