The material structure described by NaCaP2O9NO crystallizes in the monoclinic Cc space group. The structure consists of four nitroxyl molecules inside a NaCaP2O9 framework. In the NaCaP2O9 framework, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(10), and two equivalent O(9) atoms. Ca(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are nine inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one Na(1) and one Ca(1) atom. In the second O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the third O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the fourth O site, O(10) is bonded in an L-shaped geometry to two equivalent Na(1) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Ca(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the ninth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NaCaP2NO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.623
_cell_length_b   9.623
_cell_length_c   5.869
_cell_angle_alpha   82.571
_cell_angle_beta   82.571
_cell_angle_gamma   116.382
_symmetry_Int_Tables_number   1
_cell_volume   472.015
_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
  Na  Na0  1  0.670  0.546  0.659  1.0
  Na  Na1  1  0.546  0.670  0.159  1.0
  Ca  Ca2  1  0.897  0.344  0.874  1.0
  Ca  Ca3  1  0.344  0.897  0.374  1.0
  P  P4  1  0.314  0.566  0.751  1.0
  P  P5  1  0.566  0.314  0.251  1.0
  P  P6  1  0.135  0.723  0.947  1.0
  P  P7  1  0.723  0.135  0.447  1.0
  N  N8  1  0.029  0.161  0.375  1.0
  N  N9  1  0.161  0.029  0.875  1.0
  O  O10  1  0.653  0.347  0.996  1.0
  O  O11  1  0.347  0.653  0.496  1.0
  O  O12  1  0.570  0.980  0.536  1.0
  O  O13  1  0.980  0.570  0.036  1.0
  O  O14  1  0.042  0.026  0.920  1.0
  O  O15  1  0.026  0.042  0.420  1.0
  O  O16  1  0.281  0.683  0.918  1.0
  O  O17  1  0.683  0.281  0.418  1.0
  O  O18  1  0.162  0.408  0.809  1.0
  O  O19  1  0.408  0.162  0.309  1.0
  O  O20  1  0.142  0.816  0.704  1.0
  O  O21  1  0.816  0.142  0.204  1.0
  O  O22  1  0.941  0.596  0.646  1.0
  O  O23  1  0.596  0.941  0.146  1.0
  O  O24  1  0.840  0.173  0.615  1.0
  O  O25  1  0.173  0.840  0.115  1.0
  O  O26  1  0.454  0.560  0.832  1.0
  O  O27  1  0.560  0.454  0.332  1.0
  O  O28  1  0.813  0.803  0.853  1.0
  O  O29  1  0.803  0.813  0.353  1.0
[/CIF]
.
The material structure described by NaCaP2O9NO crystallizes in the monoclinic Cc space group. The structure consists of four nitroxyl molecules inside a NaCaP2O9 framework. In the NaCaP2O9 framework, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(10), and two equivalent O(9) atoms. Ca(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are nine inequivalent O sites. In the first O site, O(7) is bonded in a water-like geometry to one Na(1) and one Ca(1) atom. In the second O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the third O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the fourth O site, O(10) is bonded in an L-shaped geometry to two equivalent Na(1) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Ca(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(1) atom. In the ninth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NaCaP2NO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.623
_cell_length_b   9.623
_cell_length_c   5.869
_cell_angle_alpha   82.571
_cell_angle_beta   82.571
_cell_angle_gamma   116.382
_symmetry_Int_Tables_number   1
_cell_volume   472.015
_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
  Na  Na0  1  0.670  0.546  0.659  1.0
  Na  Na1  1  0.546  0.670  0.159  1.0
  Ca  Ca2  1  0.897  0.344  0.874  1.0
  Ca  Ca3  1  0.344  0.897  0.374  1.0
  P  P4  1  0.314  0.566  0.751  1.0
  P  P5  1  0.566  0.314  0.251  1.0
  P  P6  1  0.135  0.723  0.947  1.0
  P  P7  1  0.723  0.135  0.447  1.0
  N  N8  1  0.029  0.161  0.375  1.0
  N  N9  1  0.161  0.029  0.875  1.0
  O  O10  1  0.653  0.347  0.996  1.0
  O  O11  1  0.347  0.653  0.496  1.0
  O  O12  1  0.570  0.980  0.536  1.0
  O  O13  1  0.980  0.570  0.036  1.0
  O  O14  1  0.042  0.026  0.920  1.0
  O  O15  1  0.026  0.042  0.420  1.0
  O  O16  1  0.281  0.683  0.918  1.0
  O  O17  1  0.683  0.281  0.418  1.0
  O  O18  1  0.162  0.408  0.809  1.0
  O  O19  1  0.408  0.162  0.309  1.0
  O  O20  1  0.142  0.816  0.704  1.0
  O  O21  1  0.816  0.142  0.204  1.0
  O  O22  1  0.941  0.596  0.646  1.0
  O  O23  1  0.596  0.941  0.146  1.0
  O  O24  1  0.840  0.173  0.615  1.0
  O  O25  1  0.173  0.840  0.115  1.0
  O  O26  1  0.454  0.560  0.832  1.0
  O  O27  1  0.560  0.454  0.332  1.0
  O  O28  1  0.813  0.803  0.853  1.0
  O  O29  1  0.803  0.813  0.353  1.0
[/CIF]
.