#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006468
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1173
_journal_page_last   1176
_publ_section_title
;
NaTiOPO~4~ and KTiOPO~4~ at 110 K
;
loop_
_publ_author_name
  'Dahaoui, Slimane'
  'Hansen, Niels K.'
  'Menaert, Bertrand'
_chemical_name_common
;
 Potassium titanyl phosphate
;
_chemical_formula_moiety   'K Ti O P O4'
_chemical_formula_sum            'K O5 P Ti'
_[local]_cod_chemical_formula_sum_orig 'K Ti O P O4'
_chemical_formula_weight   197.97
_symmetry_cell_setting   orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
_cell_length_a   12.7982(9)
_cell_length_b   6.3937(7)
_cell_length_c   10.5853(9)
_cell_angle_alpha   90.00
_cell_angle_beta   90.00
_cell_angle_gamma   90.00
_cell_volume   866.20(10)
_cell_formula_units_Z   8
_cell_measurement_temperature   110(3)
_exptl_crystal_density_diffrn   3.037
_diffrn_ambient_temperature   110(3)
_refine_ls_R_factor_obs  .0123
_refine_ls_wR_factor_obs  .0119
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Ti1 .373090(10)
   .49989(2) o .002390(10)
  OT2 .27624(5) .54130(10)
  -.11043(7) .00514(9)
  Ti2 .246410(10)
   .26951(2) .25125(2) .002340(10)
  OT1 .27523(5) .46730(10)
  .14306(6) .00465(9)
  P1 .49787(2) .33640(3) .25999(3) .00266(3)
  O1 .48577(5) .48730(10)
   .14987(6) .00503(9)
  O2 .50947(5) .46540(10)
   .38309(6) .00494(9)
  O3 .40007(5) .19900(10)
   .27899(7) .00462(8)
  O4 .59353(5) .19310(10)
   .24065(7) .00494(9)
  P2 .18102(2) .50196(4) .51245(2) .00281(3)
  O5 .11228(5) .31070(10)
   .54068(6) .00462(9)
  O6 .11166(5) .69180(10)
   .48717(7) .00523(9)
  O7 .25303(5) .53850(10)
   .62785(6) .00503(9)
  O8 .25325(6) .46100(10)
   .39909(6) .00510(9)
  K1 .37683(2) .77983(3) .30901(3) .00743(4)
  K2 .10553(2) .69986(3) .06362(3) .00789(4)
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
  Ti1 .00257(3) .00219(3) .00243(3) -.00003(3) -.00009(3) .00025(3)
  OT2 .0051(2) .0052(2) .0051(2) -.00030(10)
  -.00150(10)
   .00080(10)
  Ti2 .00231(3) .00243(3) .00230(3) -.00005(3) .00015(3) -.00004(3)
  OT1 .00500(10)
  .0046(2) .00430(10)
   -.00010(10)
  .00090(10)
  .00120(10)
  P1 .00235(5) .00280(5) .00283(6) .00006(4) -.00022(5) .00008(5)
  O1 .00500(10)
   .0052(2) .00490(10)
  -.00070(10)
   -.00090(10)
  .00180(10)
  O2 .00470(10)
   .0057(2) .00430(10)
  .00040(10)
  -.00120(10)
  -.00150(10)
  O3 .00330(10)
   .00450(10)
  .00610(10)
  -.00060(10)
   .00010(10)
  .00050(10)
  O4 .00330(10)
   .00510(10)
  .0065(2) .00090(10)
  -.00010(10)
  -.00040(10)
  P2 .00326(5) .00235(5) .00281(6) -.00011(5) .00011(5) -.00023(4)
  O5 .0053(2) .00300(10)
  .0055(2) -.00070(10)
   .00100(10)
  .00010(10)
  O6 .00600(10)
   .00320(10)
  .0065(2) .00080(10)
  -.00100(10)
  .00020(10)
  O7 .00560(10)
   .00510(10)
  .00440(10)
  .00070(10)
  -.00130(10)
  -.00120(10)
  O8 .00540(10)
   .0055(2) .00440(10)
  -.00090(10)
   .00140(10)
  -.00140(10)
  K1 .00918(6) .0044(5) .00869(6) .00152(4) .00208(5) .00036(4)
  K2 .00548(5) .00814(6) .01023(6) .00190(4) -.00007(4) -.00054(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O1 . . 1.5212(7) yes
  P1 O2 . . 1.5492(7) yes
  P1 O3 . . 1.5423(6) yes
  P1 O4 . . 1.5428(6) yes
  P2 O5 . . 1.5356(7) yes
  P2 O6 . . 1.5276(7) yes
  P2 O7 . . 1.5479(7) yes
  P2 O8 . . 1.5372(7) yes
  Ti1 OT2 . . 1.7242(7) yes
  Ti1 OT1 . . 1.9761(6) yes
  Ti1 O1 . . 2.1455(6) yes
  Ti1 O2 . 2_664 1.9596(6) yes
  Ti1 O5 . 3_554 2.0422(6) yes
  Ti1 O6 . 3_544 1.9838(6) yes
  Ti2 OT2 . 3_545 2.0872(7) yes
  Ti2 OT1 . . 1.7455(6) yes
  Ti2 O3 . . 2.0387(6) yes
  Ti2 O4 . 4_455 1.9744(6) yes
  Ti2 O7 . 3_544 1.9717(7) yes
  Ti2 O8 . . 1.9889(6) yes
  K1 OT2 . 3_555 2.7129(7) yes
  K1 O3 . 1_565 2.7154(7) yes
  K1 O2 . . 2.7456(7) yes
  K1 O8 . . 2.7507(7) yes
  K1 O5 . 3_554 2.8506(7) yes
  K1 O1 . . 2.8773(7) yes
  K1 OT1 . . 2.9613(7) yes
  K1 O7 . 3_554 3.0289(8) yes
  K2 O1 . 4_465 2.6799(7) yes
  K2 OT1 . . 2.7632(7) yes
  K2 O5 . 2_564 2.7990(7) yes
  K2 O7 . 3_554 2.9030(7) yes
  K2 O2 . 3_554 2.9496(7) yes
  K2 O8 . 3_554 3.0146(8) yes
  K2 O3 . 3_554 3.0137(8) yes
  K2 OT2 . . 3.0325(8) yes
  K2 O4 . 4_455 3.1381(7) yes