The material described by CaNb2P2O11 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one O(4), two equivalent O(3), and four equivalent O(6) atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 29-32°. P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with three equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 19-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaNb2P2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.261
_cell_length_b   9.261
_cell_length_c   5.247
_cell_angle_alpha   86.934
_cell_angle_beta   86.934
_cell_angle_gamma   71.611
_symmetry_Int_Tables_number   1
_cell_volume   426.057
_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
  Ca  Ca0  1  0.605  0.395  0.250  1.0
  Ca  Ca1  1  0.395  0.605  0.750  1.0
  Nb  Nb2  1  0.005  0.246  0.263  1.0
  Nb  Nb3  1  0.246  0.005  0.763  1.0
  Nb  Nb4  1  0.754  0.995  0.237  1.0
  Nb  Nb5  1  0.995  0.754  0.737  1.0
  P  P6  1  0.186  0.519  0.245  1.0
  P  P7  1  0.814  0.481  0.755  1.0
  P  P8  1  0.481  0.814  0.255  1.0
  P  P9  1  0.519  0.186  0.745  1.0
  O  O10  1  0.625  0.075  0.556  1.0
  O  O11  1  0.085  0.138  0.578  1.0
  O  O12  1  0.075  0.625  0.056  1.0
  O  O13  1  0.832  0.407  0.494  1.0
  O  O14  1  0.830  0.170  0.250  1.0
  O  O15  1  0.407  0.832  0.994  1.0
  O  O16  1  0.593  0.168  0.006  1.0
  O  O17  1  0.372  0.142  0.787  1.0
  O  O18  1  0.915  0.862  0.422  1.0
  O  O19  1  0.138  0.085  0.078  1.0
  O  O20  1  0.925  0.375  0.944  1.0
  O  O21  1  0.515  0.654  0.366  1.0
  O  O22  1  0.346  0.485  0.134  1.0
  O  O23  1  0.858  0.628  0.713  1.0
  O  O24  1  0.170  0.830  0.750  1.0
  O  O25  1  0.862  0.915  0.922  1.0
  O  O26  1  0.168  0.593  0.506  1.0
  O  O27  1  0.628  0.858  0.213  1.0
  O  O28  1  0.654  0.515  0.866  1.0
  O  O29  1  0.375  0.925  0.444  1.0
  O  O30  1  0.485  0.346  0.634  1.0
  O  O31  1  0.142  0.372  0.287  1.0
[/CIF]
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The material described by CaNb2P2O11 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one O(4), two equivalent O(3), and four equivalent O(6) atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 29-32°. P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with three equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 19-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaNb2P2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.261
_cell_length_b   9.261
_cell_length_c   5.247
_cell_angle_alpha   86.934
_cell_angle_beta   86.934
_cell_angle_gamma   71.611
_symmetry_Int_Tables_number   1
_cell_volume   426.057
_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
  Ca  Ca0  1  0.605  0.395  0.250  1.0
  Ca  Ca1  1  0.395  0.605  0.750  1.0
  Nb  Nb2  1  0.005  0.246  0.263  1.0
  Nb  Nb3  1  0.246  0.005  0.763  1.0
  Nb  Nb4  1  0.754  0.995  0.237  1.0
  Nb  Nb5  1  0.995  0.754  0.737  1.0
  P  P6  1  0.186  0.519  0.245  1.0
  P  P7  1  0.814  0.481  0.755  1.0
  P  P8  1  0.481  0.814  0.255  1.0
  P  P9  1  0.519  0.186  0.745  1.0
  O  O10  1  0.625  0.075  0.556  1.0
  O  O11  1  0.085  0.138  0.578  1.0
  O  O12  1  0.075  0.625  0.056  1.0
  O  O13  1  0.832  0.407  0.494  1.0
  O  O14  1  0.830  0.170  0.250  1.0
  O  O15  1  0.407  0.832  0.994  1.0
  O  O16  1  0.593  0.168  0.006  1.0
  O  O17  1  0.372  0.142  0.787  1.0
  O  O18  1  0.915  0.862  0.422  1.0
  O  O19  1  0.138  0.085  0.078  1.0
  O  O20  1  0.925  0.375  0.944  1.0
  O  O21  1  0.515  0.654  0.366  1.0
  O  O22  1  0.346  0.485  0.134  1.0
  O  O23  1  0.858  0.628  0.713  1.0
  O  O24  1  0.170  0.830  0.750  1.0
  O  O25  1  0.862  0.915  0.922  1.0
  O  O26  1  0.168  0.593  0.506  1.0
  O  O27  1  0.628  0.858  0.213  1.0
  O  O28  1  0.654  0.515  0.866  1.0
  O  O29  1  0.375  0.925  0.444  1.0
  O  O30  1  0.485  0.346  0.634  1.0
  O  O31  1  0.142  0.372  0.287  1.0
[/CIF]
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