The material described by CaNiBP2H3O10 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(3) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one B(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaNiBP2H3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   6.681
_cell_length_c   9.241
_cell_angle_alpha   70.349
_cell_angle_beta   70.349
_cell_angle_gamma   78.228
_symmetry_Int_Tables_number   1
_cell_volume   363.936
_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  0.126  0.874  0.750  1.0
  Ca  Ca1  1  0.874  0.126  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  B  B4  1  0.528  0.472  0.750  1.0
  B  B5  1  0.472  0.528  0.250  1.0
  P  P6  1  0.717  0.847  0.673  1.0
  P  P7  1  0.153  0.283  0.827  1.0
  P  P8  1  0.847  0.717  0.173  1.0
  P  P9  1  0.283  0.153  0.327  1.0
  H  H10  1  0.500  0.000  0.500  1.0
  H  H11  1  0.000  0.500  0.000  1.0
  H  H12  1  0.694  0.337  0.915  1.0
  H  H13  1  0.663  0.306  0.585  1.0
  H  H14  1  0.337  0.694  0.415  1.0
  H  H15  1  0.306  0.663  0.085  1.0
  O  O16  1  0.530  0.700  0.743  1.0
  O  O17  1  0.561  0.323  0.899  1.0
  O  O18  1  0.700  0.530  0.243  1.0
  O  O19  1  0.470  0.300  0.257  1.0
  O  O20  1  0.300  0.470  0.757  1.0
  O  O21  1  0.677  0.439  0.601  1.0
  O  O22  1  0.970  0.346  0.970  1.0
  O  O23  1  0.654  0.030  0.530  1.0
  O  O24  1  0.030  0.654  0.030  1.0
  O  O25  1  0.346  0.970  0.470  1.0
  O  O26  1  0.439  0.677  0.101  1.0
  O  O27  1  0.732  0.939  0.114  1.0
  O  O28  1  0.939  0.732  0.614  1.0
  O  O29  1  0.268  0.061  0.886  1.0
  O  O30  1  0.939  0.734  0.299  1.0
  O  O31  1  0.266  0.061  0.201  1.0
  O  O32  1  0.061  0.266  0.701  1.0
  O  O33  1  0.734  0.939  0.799  1.0
  O  O34  1  0.323  0.561  0.399  1.0
  O  O35  1  0.061  0.268  0.386  1.0
[/CIF]
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The material described by CaNiBP2H3O10 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(3) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one B(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaNiBP2H3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   6.681
_cell_length_c   9.241
_cell_angle_alpha   70.349
_cell_angle_beta   70.349
_cell_angle_gamma   78.228
_symmetry_Int_Tables_number   1
_cell_volume   363.936
_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  0.126  0.874  0.750  1.0
  Ca  Ca1  1  0.874  0.126  0.250  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  B  B4  1  0.528  0.472  0.750  1.0
  B  B5  1  0.472  0.528  0.250  1.0
  P  P6  1  0.717  0.847  0.673  1.0
  P  P7  1  0.153  0.283  0.827  1.0
  P  P8  1  0.847  0.717  0.173  1.0
  P  P9  1  0.283  0.153  0.327  1.0
  H  H10  1  0.500  0.000  0.500  1.0
  H  H11  1  0.000  0.500  0.000  1.0
  H  H12  1  0.694  0.337  0.915  1.0
  H  H13  1  0.663  0.306  0.585  1.0
  H  H14  1  0.337  0.694  0.415  1.0
  H  H15  1  0.306  0.663  0.085  1.0
  O  O16  1  0.530  0.700  0.743  1.0
  O  O17  1  0.561  0.323  0.899  1.0
  O  O18  1  0.700  0.530  0.243  1.0
  O  O19  1  0.470  0.300  0.257  1.0
  O  O20  1  0.300  0.470  0.757  1.0
  O  O21  1  0.677  0.439  0.601  1.0
  O  O22  1  0.970  0.346  0.970  1.0
  O  O23  1  0.654  0.030  0.530  1.0
  O  O24  1  0.030  0.654  0.030  1.0
  O  O25  1  0.346  0.970  0.470  1.0
  O  O26  1  0.439  0.677  0.101  1.0
  O  O27  1  0.732  0.939  0.114  1.0
  O  O28  1  0.939  0.732  0.614  1.0
  O  O29  1  0.268  0.061  0.886  1.0
  O  O30  1  0.939  0.734  0.299  1.0
  O  O31  1  0.266  0.061  0.201  1.0
  O  O32  1  0.061  0.266  0.701  1.0
  O  O33  1  0.734  0.939  0.799  1.0
  O  O34  1  0.323  0.561  0.399  1.0
  O  O35  1  0.061  0.268  0.386  1.0
[/CIF]
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