data_2014608
_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 Ti Yb'
_chemical_formula_sum  'O12 P3 Rb2 Ti Yb'
_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  10.2083(2)
_cell_length_b  10.2083(2)
_cell_length_c  10.2083(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1063.80(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.226
_diffrn_ambient_temperature  293(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 0.42953(5) 0.57047(5) 1.07047(5) 0.02018(16) Uani d S 1 . . Rb
  Rb2 0.20801(5) 0.79199(5) 1.29199(5) 0.02390(19) Uani d S 1 . . Rb
  Yb1 0.08348(2) 0.58348(2) 0.91652(2) 0.00835(10) Uani d SP 0.6754(17) . . Yb
  Ti1 0.08348(2) 0.58348(2) 0.91652(2) 0.00835(10) Uani d SP 0.3246(17) . . Ti
  Yb2 0.35245(4) 0.85245(4) 0.64755(4) 0.00938(16) Uani d SP 0.3247(17) . . Yb
  Ti2 0.35245(4) 0.85245(4) 0.64755(4) 0.00938(16) Uani d SP 0.6753(17) . . Ti
  P 0.26495(13) 0.87881(12) 0.95812(13) 0.0159(2) Uani d . 1 . . P
  O1 0.4024(5) 0.8524(5) 1.0058(4) 0.0308(9) Uani d . 1 . . O
  O2 0.1807(5) 0.7568(5) 0.9795(5) 0.0361(12) Uani d . 1 . . O
  O3 0.2645(5) 0.9171(5) 0.8125(5) 0.0334(10) Uani d . 1 . . O
  O4 0.2031(5) 0.9908(5) 1.0365(6) 0.0397(13) 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 0.02018(16) 0.02018(16) 0.02018(16) 0.00167(17) 0.00167(17) -0.00167(17)
  Rb2 0.02390(19) 0.02390(19) 0.02390(19) 0.00101(19) 0.00101(19) -0.00101(19)
  Yb1 0.00835(10) 0.00835(10) 0.00835(10) -0.00094(8) 0.00094(8) 0.00094(8)
  Ti1 0.00835(10) 0.00835(10) 0.00835(10) -0.00094(8) 0.00094(8) 0.00094(8)
  Yb2 0.00938(16) 0.00938(16) 0.00938(16) 0.00015(12) -0.00015(12)
  -0.00015(12)
  Ti2 0.00938(16) 0.00938(16) 0.00938(16) 0.00015(12) -0.00015(12)
  -0.00015(12)
  P 0.0181(5) 0.0124(5) 0.0173(5) -0.0003(4) -0.0007(4) -0.0012(4)
  O1 0.030(2) 0.031(2) 0.031(2) 0.0086(18) -0.0062(18) -0.0006(18)
  O2 0.043(3) 0.027(2) 0.039(3) -0.015(2) 0.005(2) -0.005(2)
  O3 0.042(3) 0.030(2) 0.028(2) -0.002(2) -0.0082(19) 0.0151(19)
  O4 0.031(2) 0.026(2) 0.062(4) 0.0076(19) -0.008(2) -0.021(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 . 2.966(5) ?
  Rb1 O1 11_665 2.966(5) ?
  Rb1 O1 8_646 2.966(5) ?
  Rb1 O4 7_466 3.064(5) ?
  Rb1 O4 3_567 3.064(5) ?
  Rb1 O4 12_457 3.064(5) ?
  Rb1 O2 7_466 3.153(6) ?
  Rb1 O2 3_567 3.153(6) ?
  Rb1 O2 12_457 3.153(6) ?
  Rb1 O2 11_665 3.306(6) ?
  Rb1 O2 . 3.306(6) ?
  Rb1 O2 8_646 3.306(6) ?
  Rb2 O3 2_575 2.990(5) ?
  Rb2 O3 10_657 2.990(5) ?
  Rb2 O3 5_456 2.990(5) ?
  Rb2 O2 11_665 3.222(5) ?
  Rb2 O2 8_646 3.222(5) ?
  Rb2 O2 . 3.222(5) ?
  Rb2 O4 11_665 3.305(6) ?
  Rb2 O4 8_646 3.305(6) ?
  Rb2 O4 . 3.305(6) ?
  Rb2 O4 2_575 3.460(6) ?
  Rb2 O4 10_657 3.460(6) ?
  Rb2 O4 5_456 3.460(6) ?
  Yb1 O1 9_455 2.115(5) ?
  Yb1 O1 8_646 2.115(5) ?
  Yb1 O1 3_467 2.115(5) ?
  Yb1 O2 . 2.128(5) ?
  Yb1 O2 10_656 2.128(5) ?
  Yb1 O2 7_466 2.128(5) ?
  Yb1 P 9_455 3.5155(14) ?
  Yb1 P 8_646 3.5155(14) ?
  Yb1 P 3_467 3.5155(14) ?
  Yb1 Rb1 2_564 3.8687(3) ?
  Yb2 O3 . 2.019(6) ?
  Yb2 O3 10_656 2.019(6) ?
  Yb2 O3 7_466 2.019(6) ?
  Yb2 O4 6_675 2.041(5) ?
  Yb2 O4 2_574 2.041(5) ?
  Yb2 O4 11_664 2.041(5) ?
  Yb2 P . 3.3048(14) ?
  Yb2 P 10_656 3.3048(14) ?
  Yb2 P 7_466 3.3048(14) ?
  Yb2 Rb1 4_656 3.8549(11) ?
  Yb2 Rb2 1_554 3.9660(4) ?
  P O1 . 1.510(5) ?
  P O2 . 1.529(5) ?
  P O4 . 1.532(5) ?
  P O3 . 1.537(5) ?
  P Rb1 3_467 3.4753(15) ?
  P Yb1 3_567 3.5155(14) ?
  P Rb2 2_574 3.7743(15) ?
  O1 Ti1 3_567 2.115(5) ?
  O1 Yb1 3_567 2.115(5) ?
  O2 Rb1 3_467 3.153(6) ?
  O3 Rb2 2_574 2.990(5) ?
  O3 Rb1 3_467 3.624(5) ?
  O4 Ti2 2_575 2.041(5) ?
  O4 Yb2 2_575 2.041(5) ?
  O4 Rb1 3_467 3.064(5) ?
  O4 Rb2 2_574 3.460(6) ?