The material described by Na3CoBSiO7 crystallizes in the triclinic P-1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(4), and one O(5) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(4), one O(5), one O(7), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(4), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(3), one O(5), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Co(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Co(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Co(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Na(6), one Co(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Co(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(4), one Na(6), one Co(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(6), one Co(2), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Co(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(2), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Co(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   6.615
_cell_length_c   8.968
_cell_angle_alpha   89.930
_cell_angle_beta   91.999
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   310.606
_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
  B  B0  1  0.732  0.750  0.933  1.0
  B  B1  1  0.268  0.250  0.067  1.0
  Co  Co2  1  0.785  0.752  0.659  1.0
  Co  Co3  1  0.215  0.248  0.341  1.0
  Na  Na4  1  0.763  0.250  0.915  1.0
  Na  Na5  1  0.237  0.750  0.085  1.0
  Na  Na6  1  0.253  0.006  0.739  1.0
  Na  Na7  1  0.253  0.494  0.739  1.0
  Na  Na8  1  0.747  0.506  0.261  1.0
  Na  Na9  1  0.747  0.994  0.261  1.0
  O  O10  1  0.302  0.250  0.920  1.0
  O  O11  1  0.698  0.750  0.080  1.0
  O  O12  1  0.969  0.749  0.866  1.0
  O  O13  1  0.031  0.251  0.134  1.0
  O  O14  1  0.534  0.750  0.824  1.0
  O  O15  1  0.466  0.250  0.176  1.0
  O  O16  1  0.410  0.249  0.524  1.0
  O  O17  1  0.590  0.751  0.476  1.0
  O  O18  1  0.116  0.750  0.577  1.0
  O  O19  1  0.884  0.250  0.423  1.0
  O  O20  1  0.779  0.054  0.683  1.0
  O  O21  1  0.779  0.446  0.682  1.0
  O  O22  1  0.221  0.554  0.318  1.0
  O  O23  1  0.221  0.946  0.317  1.0
  Si  Si24  1  0.720  0.251  0.574  1.0
  Si  Si25  1  0.280  0.749  0.426  1.0
[/CIF]
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The material described by Na3CoBSiO7 crystallizes in the triclinic P-1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(4), and one O(5) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(4), one O(5), one O(7), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(4), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(3), one O(5), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Co(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Co(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Co(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Na(6), one Co(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Co(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(4), one Na(6), one Co(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one Si(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(6), one Co(2), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Co(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(2), and one Si(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Co(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CoSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   6.615
_cell_length_c   8.968
_cell_angle_alpha   89.930
_cell_angle_beta   91.999
_cell_angle_gamma   89.962
_symmetry_Int_Tables_number   1
_cell_volume   310.606
_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
  B  B0  1  0.732  0.750  0.933  1.0
  B  B1  1  0.268  0.250  0.067  1.0
  Co  Co2  1  0.785  0.752  0.659  1.0
  Co  Co3  1  0.215  0.248  0.341  1.0
  Na  Na4  1  0.763  0.250  0.915  1.0
  Na  Na5  1  0.237  0.750  0.085  1.0
  Na  Na6  1  0.253  0.006  0.739  1.0
  Na  Na7  1  0.253  0.494  0.739  1.0
  Na  Na8  1  0.747  0.506  0.261  1.0
  Na  Na9  1  0.747  0.994  0.261  1.0
  O  O10  1  0.302  0.250  0.920  1.0
  O  O11  1  0.698  0.750  0.080  1.0
  O  O12  1  0.969  0.749  0.866  1.0
  O  O13  1  0.031  0.251  0.134  1.0
  O  O14  1  0.534  0.750  0.824  1.0
  O  O15  1  0.466  0.250  0.176  1.0
  O  O16  1  0.410  0.249  0.524  1.0
  O  O17  1  0.590  0.751  0.476  1.0
  O  O18  1  0.116  0.750  0.577  1.0
  O  O19  1  0.884  0.250  0.423  1.0
  O  O20  1  0.779  0.054  0.683  1.0
  O  O21  1  0.779  0.446  0.682  1.0
  O  O22  1  0.221  0.554  0.318  1.0
  O  O23  1  0.221  0.946  0.317  1.0
  Si  Si24  1  0.720  0.251  0.574  1.0
  Si  Si25  1  0.280  0.749  0.426  1.0
[/CIF]
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