The material described by CrTa2O6 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Ta site, Ta(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra,  an edgeedge with one Ta(4)O6 octahedra, and  an edgeedge with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(12), one O(3), one O(4), one O(5), and one O(7) atom to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra, and  an edgeedge with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-57°. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent Ta(3)O6 octahedra, corners with four equivalent Ta(4)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the third Cr site, Cr(3) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent Ta(3)O6 octahedra, corners with four equivalent Ta(4)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Cr site, Cr(4) is bonded to two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cr(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(3), one Ta(4), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ta(3), one Ta(4), and one Cr(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(4), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Cr(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(4), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Cr(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(3), and one Cr(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2), one Ta(4), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(3), and one Cr(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(4), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ta2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.827
_cell_length_b   4.828
_cell_length_c   9.356
_cell_angle_alpha   89.446
_cell_angle_beta   89.000
_cell_angle_gamma   89.476
_symmetry_Int_Tables_number   1
_cell_volume   217.983
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.000  0.000  1.000  1.0
  O  O2  1  0.687  0.313  0.000  1.0
  O  O3  1  0.815  0.816  0.499  1.0
  O  O4  1  0.184  0.184  0.501  1.0
  O  O5  1  0.313  0.687  1.000  1.0
  O  O6  1  0.701  0.284  0.682  1.0
  O  O7  1  0.802  0.806  0.177  1.0
  O  O8  1  0.217  0.221  0.189  1.0
  O  O9  1  0.198  0.195  0.823  1.0
  O  O10  1  0.783  0.779  0.811  1.0
  O  O11  1  0.291  0.695  0.678  1.0
  O  O12  1  0.709  0.305  0.322  1.0
  O  O13  1  0.299  0.716  0.318  1.0
  Ta  Ta14  1  0.497  0.494  0.831  1.0
  Ta  Ta15  1  0.999  0.004  0.332  1.0
  Ta  Ta16  1  0.503  0.506  0.169  1.0
  Ta  Ta17  1  0.001  0.996  0.668  1.0
[/CIF]
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The material described by CrTa2O6 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(6), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and  an edgeedge with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Ta site, Ta(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra,  an edgeedge with one Ta(4)O6 octahedra, and  an edgeedge with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth Ta site, Ta(4) is bonded to one O(10), one O(12), one O(3), one O(4), one O(5), and one O(7) atom to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra, and  an edgeedge with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-57°. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent Ta(3)O6 octahedra, corners with four equivalent Ta(4)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the third Cr site, Cr(3) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent Ta(3)O6 octahedra, corners with four equivalent Ta(4)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Cr site, Cr(4) is bonded to two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ta(1), one Ta(2), and one Cr(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(3), one Ta(4), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ta(3), one Ta(4), and one Cr(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(4), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Cr(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(4), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(3), and one Cr(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(3), and one Cr(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2), one Ta(4), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(3), and one Cr(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ta(2), one Ta(4), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ta2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.827
_cell_length_b   4.828
_cell_length_c   9.356
_cell_angle_alpha   89.446
_cell_angle_beta   89.000
_cell_angle_gamma   89.476
_symmetry_Int_Tables_number   1
_cell_volume   217.983
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.000  0.000  1.000  1.0
  O  O2  1  0.687  0.313  0.000  1.0
  O  O3  1  0.815  0.816  0.499  1.0
  O  O4  1  0.184  0.184  0.501  1.0
  O  O5  1  0.313  0.687  1.000  1.0
  O  O6  1  0.701  0.284  0.682  1.0
  O  O7  1  0.802  0.806  0.177  1.0
  O  O8  1  0.217  0.221  0.189  1.0
  O  O9  1  0.198  0.195  0.823  1.0
  O  O10  1  0.783  0.779  0.811  1.0
  O  O11  1  0.291  0.695  0.678  1.0
  O  O12  1  0.709  0.305  0.322  1.0
  O  O13  1  0.299  0.716  0.318  1.0
  Ta  Ta14  1  0.497  0.494  0.831  1.0
  Ta  Ta15  1  0.999  0.004  0.332  1.0
  Ta  Ta16  1  0.503  0.506  0.169  1.0
  Ta  Ta17  1  0.001  0.996  0.668  1.0
[/CIF]
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