The material structure described by NaCoP2HO7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one H(1), one O(1), one O(10), one O(13), one O(3), one O(4), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(14), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(13), one O(2), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the third P site, P(3) is bonded to one O(11), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one Na(1), one O(1), and one O(4) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Co(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(2), one P(2), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one P(3), and one H(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one P(4), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), one Co(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Co(1), one Co(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Co(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Co(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(2), one Co(1), and one P(2) atom. is represented by the CIF file [CIF]
data_NaCoP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.603
_cell_length_c   6.748
_cell_angle_alpha   84.549
_cell_angle_beta   67.069
_cell_angle_gamma   88.213
_symmetry_Int_Tables_number   1
_cell_volume   269.012
_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
  Co  Co0  1  0.282  0.149  0.616  1.0
  Co  Co1  1  0.712  0.852  0.384  1.0
  H  H2  1  0.432  0.287  0.200  1.0
  H  H3  1  0.571  0.713  0.803  1.0
  Na  Na4  1  0.236  0.618  0.253  1.0
  Na  Na5  1  0.688  0.338  0.764  1.0
  O  O6  1  0.271  0.209  0.282  1.0
  O  O7  1  0.725  0.792  0.720  1.0
  O  O8  1  0.382  0.591  0.870  1.0
  O  O9  1  0.614  0.403  0.132  1.0
  O  O10  1  0.368  0.830  0.555  1.0
  O  O11  1  0.631  0.174  0.451  1.0
  O  O12  1  0.329  0.114  0.908  1.0
  O  O13  1  0.674  0.890  0.092  1.0
  O  O14  1  0.231  0.466  0.602  1.0
  O  O15  1  0.776  0.536  0.390  1.0
  O  O16  1  0.018  0.713  0.873  1.0
  O  O17  1  0.981  0.285  0.125  1.0
  O  O18  1  0.044  0.921  0.254  1.0
  O  O19  1  0.954  0.077  0.743  1.0
  P  P20  1  0.162  0.118  0.138  1.0
  P  P21  1  0.838  0.880  0.863  1.0
  P  P22  1  0.262  0.643  0.717  1.0
  P  P23  1  0.739  0.356  0.282  1.0
[/CIF]
.
The material structure described by NaCoP2HO7 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one H(1), one O(1), one O(10), one O(13), one O(3), one O(4), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(14), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(13), one O(2), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the third P site, P(3) is bonded to one O(11), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one Na(1), one O(1), and one O(4) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Co(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(2), one P(2), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one P(3), and one H(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one P(4), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), one Co(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Co(1), one Co(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Co(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Co(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Na(2), one Co(1), and one P(2) atom. is represented by the CIF file [CIF]
data_NaCoP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.603
_cell_length_c   6.748
_cell_angle_alpha   84.549
_cell_angle_beta   67.069
_cell_angle_gamma   88.213
_symmetry_Int_Tables_number   1
_cell_volume   269.012
_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
  Co  Co0  1  0.282  0.149  0.616  1.0
  Co  Co1  1  0.712  0.852  0.384  1.0
  H  H2  1  0.432  0.287  0.200  1.0
  H  H3  1  0.571  0.713  0.803  1.0
  Na  Na4  1  0.236  0.618  0.253  1.0
  Na  Na5  1  0.688  0.338  0.764  1.0
  O  O6  1  0.271  0.209  0.282  1.0
  O  O7  1  0.725  0.792  0.720  1.0
  O  O8  1  0.382  0.591  0.870  1.0
  O  O9  1  0.614  0.403  0.132  1.0
  O  O10  1  0.368  0.830  0.555  1.0
  O  O11  1  0.631  0.174  0.451  1.0
  O  O12  1  0.329  0.114  0.908  1.0
  O  O13  1  0.674  0.890  0.092  1.0
  O  O14  1  0.231  0.466  0.602  1.0
  O  O15  1  0.776  0.536  0.390  1.0
  O  O16  1  0.018  0.713  0.873  1.0
  O  O17  1  0.981  0.285  0.125  1.0
  O  O18  1  0.044  0.921  0.254  1.0
  O  O19  1  0.954  0.077  0.743  1.0
  P  P20  1  0.162  0.118  0.138  1.0
  P  P21  1  0.838  0.880  0.863  1.0
  P  P22  1  0.262  0.643  0.717  1.0
  P  P23  1  0.739  0.356  0.282  1.0
[/CIF]
.