data_2010669
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e36
_journal_page_last  e37
_publ_section_title
;
Zirconium dihydroxide chromate
;
loop_
_publ_author_name
  'Casari, Barbara M.'
  'Langer, Vratislav'
_chemical_formula_moiety  "Zr 4+, (HO -)2, CrO4 2-"
_chemical_formula_sum  'Cr H2 O6 Zr'
_chemical_formula_iupac  'Zr (O H)2 Cr O4'
_chemical_formula_weight  241.23
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41/a m d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-y+1/4, x+3/4, z+1/4'
  'y+1/4, -x+1/4, z+3/4'
  '-x+1/2, y, -z+1/2'
  'x, -y, -z'
  'y+1/4, x+3/4, -z+1/4'
  '-y+1/4, -x+1/4, -z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1/2, z+1'
  '-y+3/4, x+5/4, z+3/4'
  'y+3/4, -x+3/4, z+5/4'
  '-x+1, y+1/2, -z+1'
  'x+1/2, -y+1/2, -z+1/2'
  'y+3/4, x+5/4, -z+3/4'
  '-y+3/4, -x+3/4, -z+5/4'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'y-1/4, -x-3/4, -z-1/4'
  '-y-1/4, x-1/4, -z-3/4'
  'x-1/2, -y, z-1/2'
  '-x, y, z'
  '-y-1/4, -x-3/4, z-1/4'
  'y-1/4, x-1/4, z-3/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, y+1/2, -z'
  'y+1/4, -x-1/4, -z+1/4'
  '-y+1/4, x+1/4, -z-1/4'
  'x, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
  '-y+1/4, -x-1/4, z+1/4'
  'y+1/4, x+1/4, z-1/4'
_cell_length_a  6.87090(10)
_cell_length_b  6.87090(10)
_cell_length_c  29.0432(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1371.11(3)
_cell_formula_units_Z  12
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.506
_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
  Zr1  .0000  .7500  .125000  .01240(15) Uani d S 1 . . Zr
  Zr2  .5000  .7500  .082939(14)  .00889(13) Uani d S 1 . . Zr
  Cr1  .0000  .7500  .02349(5)  .0129(3) Uani d SP  .50 . . Cr
  Cr2  .43089(15)  .2500  .04577(3)  .00839(18) Uani d SP  .50 . . Cr
  O1  .5000  .4492(4)  .07498(8)  .0182(5) Uani d S 1 . . O
  O2  .1937(3)  .7500  .06262(8)  .0152(4) Uani d S 1 . . O
  O3  .5000  .7500  .00595(13)  .0296(10) Uani d S 1 . . O
  O4  .6933(3)  .7500  .14003(8)  .0149(4) Uani d S 1 . . O
  O5  .2010(8)  .2500  .03892(18)  .0217(10) Uani d SP  .50 . . O
  O6  .0000  .5637(9)  -.0086(2)  .0308(13) Uani d SP  .50 . . 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
  Zr1  .00641(18)  .00641(18)  .0244(3)  .000  .000  .000
  Zr2  .00658(19)  .0074(2)  .0127(2)  .000  .000  .000
  Cr1  .0121(6)  .0144(7)  .0121(6)  .000  .000  .000
  Cr2  .0100(4)  .0065(4)  .0086(4)  .000  .0013(3)  .000
  O1  .0280(13)  .0084(10)  .0182(10)  .000  .000  -.0019(8)
  O2  .0103(10)  .0222(12)  .0131(9)  .000  .0003(8)  .000
  O3  .056(3)  .024(2)  .0092(14)  .000  .000  .000
  O4  .0076(10)  .0244(12)  .0128(9)  .000  -.0003(8)  .000
  O5  .013(2)  .032(3)  .020(2)  .000  .0005(18)  .000
  O6  .042(3)  .026(3)  .024(3)  .000  .000  -.012(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
  Zr1 O4 20_656 2.152(2) ?
  Zr1 O4 27_475 2.152(2) ?
  Zr1 O4 10_564 2.152(2) yes
  Zr1 O4 1_455 2.152(2) ?
  Zr1 O2 10_464 2.248(2) ?
  Zr1 O2 . 2.248(2) yes
  Zr1 O2 20_666 2.248(2) ?
  Zr1 O2 27_465 2.248(2) ?
  Zr2 O1 . 2.080(2) yes
  Zr2 O1 10_564 2.080(2) ?
  Zr2 O4 . 2.124(2) yes
  Zr2 O4 10_564 2.124(2) ?
  Zr2 O2 10_564 2.186(2) ?
  Zr2 O2 . 2.186(2) yes
  Zr2 O3 . 2.236(4) yes
  Cr1 O6 10_464 1.584(6) ?
  Cr1 O6 . 1.584(6) yes
  Cr1 O2 . 1.750(2) yes
  Cr1 O2 10_464 1.750(2) ?
  Cr1 O6 17_565 2.198(6) ?
  Cr1 O6 26 2.198(6) ?
  Cr1 O5 17_565 2.279(5) ?
  Cr1 O5 26 2.279(5) ?
  Cr2 Cr2 10_554  .950(2) ?
  Cr2 O3 17_665 1.575(4) yes
  Cr2 O5 . 1.592(5) yes
  Cr2 O1 . 1.679(2) yes
  Cr2 O1 10_554 1.679(2) ?
  O1 Cr2 10_554 1.679(2) ?
  O1 O5 10_554 2.681(5) ?
  O1 O5 . 2.681(5) ?
  O1 O3 17_665 2.720(4) ?
  O1 O1 10_554 2.737(5) ?
  O1 O3 . 2.880(4) ?
  O2 O4 10_564 2.379(3) ?
  O2 O2 10_464 2.662(5) ?
  O2 O3 . 2.672(3) ?
  O2 O6 10_464 2.774(5) ?
  O2 O6 . 2.774(5) ?
  O2 O4 27_475 2.847(2) ?
  O2 O4 20_656 2.847(2) ?
  O3 Cr2 26 1.575(4) ?
  O3 Cr2 17_665 1.575(4) ?
  O3 O5 26 2.433(6) ?
  O3 O5 17_665 2.433(6) ?
  O3 O2 10_564 2.672(3) ?
  O3 O1 17_665 2.720(4) ?
  O3 O1 26 2.720(4) ?
  O3 O1 10_564 2.880(4) ?
  O4 Zr1 1_655 2.152(2) ?
  O4 O2 10_564 2.378(3) ?
  O4 O4 10_564 2.656(5) ?
  O4 O5 20_666 2.816(5) ?
  O4 O5 27_565 2.816(5) ?
  O4 O2 20_766 2.847(2) ?
  O4 O2 27_565 2.847(2) ?
  O5 O6 26_545 2.078(7) ?
  O5 O6 17_565 2.078(7) ?
  O5 Cr1 17_565 2.279(5) ?
  O5 O3 17_665 2.433(6) ?
  O5 O1 10_554 2.681(5) ?
  O5 O5 10_454 2.762(10) ?
  O5 O4 20_656 2.816(5) ?
  O5 O4 27_465 2.816(5) ?
  O5 O6 . 2.909(6) ?
  O5 O6 10_454 2.909(6) ?
  O6 O6 17_565 1.009(12) ?
  O6 O5 26 2.078(7) ?
  O6 O5 17_565 2.078(7) ?
  O6 Cr1 17_565 2.198(6) ?
  O6 O6 10_464 2.560(12) ?
  O6 O2 10_464 2.774(5) ?
  O6 O5 10_454 2.909(6) ?