The material described by Ti27CuP16 crystallizes in the monoclinic Cm space group. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one P(9), two equivalent P(13), and two equivalent P(3) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one P(10), two equivalent P(14), and two equivalent P(4) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one P(11), two equivalent P(1), and two equivalent P(15) atoms. In the fourth Ti site, Ti(4) is bonded to one P(12), two equivalent P(16), and two equivalent P(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(12), and two equivalent P(7) atoms. In the seventh Ti site, Ti(7) is bonded in a 5-coordinate geometry to one P(7), two equivalent P(6), and two equivalent P(9) atoms. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one P(8), two equivalent P(10), and two equivalent P(5) atoms. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one P(13), two equivalent P(15), and two equivalent P(3) atoms. In the tenth Ti site, Ti(10) is bonded in a 5-coordinate geometry to one P(14), two equivalent P(16), and two equivalent P(4) atoms. In the eleventh Ti site, Ti(11) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one P(15), two equivalent P(1), and two equivalent P(13) atoms. In the twelfth Ti site, Ti(12) is bonded in a 5-coordinate geometry to one P(16), two equivalent P(14), and two equivalent P(2) atoms. In the thirteenth Ti site, Ti(13) is bonded to one P(9), two equivalent P(3), and two equivalent P(7) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fourteenth Ti site, Ti(14) is bonded to one P(10), two equivalent P(4), and two equivalent P(8) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fifteenth Ti site, Ti(15) is bonded in a 5-coordinate geometry to one P(11), two equivalent P(1), and two equivalent P(5) atoms. In the sixteenth Ti site, Ti(16) is bonded to one P(12), two equivalent P(2), and two equivalent P(6) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the seventeenth Ti site, Ti(17) is bonded in a distorted rectangular see-saw-like geometry to one P(10), one P(11), one P(5), and one P(8) atom. In the eighteenth Ti site, Ti(18) is bonded in a distorted square co-planar geometry to one P(12), one P(6), one P(7), and one P(9) atom. In the nineteenth Ti site, Ti(19) is bonded in a 4-coordinate geometry to one P(13), two equivalent P(7), and two equivalent P(9) atoms. In the twentieth Ti site, Ti(20) is bonded in a 4-coordinate geometry to one P(14), two equivalent P(10), and two equivalent P(8) atoms. In the twenty-first Ti site, Ti(21) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one P(15), two equivalent P(11), and two equivalent P(5) atoms. In the twenty-second Ti site, Ti(22) is bonded in a 4-coordinate geometry to one P(16), two equivalent P(12), and two equivalent P(6) atoms. In the twenty-third Ti site, Ti(23) is bonded in a distorted square co-planar geometry to one P(1), one P(13), one P(15), and one P(3) atom. In the twenty-fourth Ti site, Ti(24) is bonded in a distorted square co-planar geometry to one P(14), one P(16), one P(2), and one P(4) atom. In the twenty-fifth Ti site, Ti(25) is bonded in a 4-coordinate geometry to one P(2), one P(6), and two equivalent P(16) atoms. In the twenty-sixth Ti site, Ti(26) is bonded in a 4-coordinate geometry to one P(3), one P(7), and two equivalent P(13) atoms. In the twenty-seventh Ti site, Ti(27) is bonded in a 4-coordinate geometry to one P(4), one P(8), and two equivalent P(14) atoms. Cu(1) is bonded in a 3-coordinate geometry to two equivalent Ti(11), two equivalent Ti(21), one P(1), one P(5), and two equivalent P(15) atoms. There are sixteen inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Ti(23), two equivalent Ti(11), two equivalent Ti(15), two equivalent Ti(3), and one Cu(1) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Ti(24), one Ti(25), two equivalent Ti(12), two equivalent Ti(16), and two equivalent Ti(4) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to one Ti(23), one Ti(26), two equivalent Ti(1), two equivalent Ti(13), and two equivalent Ti(9) atoms. In the fourth P site, P(4) is bonded in a 8-coordinate geometry to one Ti(24), one Ti(27), two equivalent Ti(10), two equivalent Ti(14), and two equivalent Ti(2) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Ti(17), one Ti(5), two equivalent Ti(15), two equivalent Ti(21), two equivalent Ti(8), and one Cu(1) atom. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Ti(18), one Ti(25), one Ti(6), two equivalent Ti(16), two equivalent Ti(22), and two equivalent Ti(7) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Ti(18), one Ti(26), one Ti(7), two equivalent Ti(13), two equivalent Ti(19), and two equivalent Ti(6) atoms. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Ti(17), one Ti(27), one Ti(8), two equivalent Ti(14), two equivalent Ti(20), and two equivalent Ti(5) atoms. In the ninth P site, P(9) is bonded to one Ti(1), one Ti(13), one Ti(18), two equivalent Ti(19), and two equivalent Ti(7) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the tenth P site, P(10) is bonded to one Ti(14), one Ti(17), one Ti(2), two equivalent Ti(20), and two equivalent Ti(8) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the eleventh P site, P(11) is bonded to one Ti(15), one Ti(17), one Ti(3), two equivalent Ti(21), and two equivalent Ti(5) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the twelfth P site, P(12) is bonded to one Ti(16), one Ti(18), one Ti(4), two equivalent Ti(22), and two equivalent Ti(6) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the thirteenth P site, P(13) is bonded in a 9-coordinate geometry to one Ti(19), one Ti(23), one Ti(9), two equivalent Ti(1), two equivalent Ti(11), and two equivalent Ti(26) atoms. In the fourteenth P site, P(14) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(20), one Ti(24), two equivalent Ti(12), two equivalent Ti(2), and two equivalent Ti(27) atoms. In the fifteenth P site, P(15) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(21), one Ti(23), two equivalent Ti(3), two equivalent Ti(9), and two equivalent Cu(1) atoms. In the sixteenth P site, P(16) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(22), one Ti(24), two equivalent Ti(10), two equivalent Ti(25), and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_Ti27CuP16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   27.256
_cell_angle_alpha   75.764
_cell_angle_beta   75.764
_cell_angle_gamma   26.441
_symmetry_Int_Tables_number   1
_cell_volume   651.788
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.998  0.998  0.331  1.0
  Ti  Ti1  1  0.997  0.997  0.831  1.0
  Ti  Ti2  1  0.002  0.002  0.168  1.0
  Ti  Ti3  1  0.003  0.003  0.669  1.0
  Ti  Ti4  1  0.660  0.660  0.016  1.0
  Ti  Ti5  1  0.660  0.660  0.516  1.0
  Ti  Ti6  1  0.339  0.339  0.484  1.0
  Ti  Ti7  1  0.340  0.340  0.983  1.0
  Ti  Ti8  1  0.821  0.821  0.269  1.0
  Ti  Ti9  1  0.821  0.821  0.771  1.0
  Ti  Ti10  1  0.178  0.178  0.230  1.0
  Ti  Ti11  1  0.178  0.178  0.729  1.0
  Ti  Ti12  1  0.794  0.794  0.396  1.0
  Ti  Ti13  1  0.794  0.794  0.897  1.0
  Ti  Ti14  1  0.209  0.209  0.104  1.0
  Ti  Ti15  1  0.206  0.206  0.603  1.0
  Ti  Ti16  1  0.999  0.999  0.001  1.0
  Ti  Ti17  1  1.000  1.000  0.500  1.0
  Ti  Ti18  1  0.570  0.570  0.415  1.0
  Ti  Ti19  1  0.570  0.570  0.915  1.0
  Ti  Ti20  1  0.423  0.423  0.088  1.0
  Ti  Ti21  1  0.430  0.430  0.585  1.0
  Ti  Ti22  1  0.502  0.502  0.248  1.0
  Ti  Ti23  1  0.500  0.500  0.750  1.0
  Ti  Ti24  1  0.804  0.804  0.654  1.0
  Ti  Ti25  1  0.196  0.196  0.346  1.0
  Ti  Ti26  1  0.195  0.195  0.847  1.0
  Cu  Cu27  1  0.804  0.804  0.159  1.0
  P  P28  1  0.634  0.634  0.170  1.0
  P  P29  1  0.630  0.630  0.671  1.0
  P  P30  1  0.371  0.371  0.328  1.0
  P  P31  1  0.370  0.370  0.829  1.0
  P  P32  1  0.821  0.821  0.052  1.0
  P  P33  1  0.822  0.822  0.555  1.0
  P  P34  1  0.178  0.178  0.445  1.0
  P  P35  1  0.178  0.178  0.946  1.0
  P  P36  1  0.938  0.938  0.425  1.0
  P  P37  1  0.940  0.940  0.925  1.0
  P  P38  1  0.060  0.060  0.077  1.0
  P  P39  1  0.062  0.062  0.575  1.0
  P  P40  1  0.629  0.629  0.301  1.0
  P  P41  1  0.628  0.628  0.801  1.0
  P  P42  1  0.372  0.372  0.196  1.0
  P  P43  1  0.372  0.372  0.699  1.0
[/CIF]
.
The material described by Ti27CuP16 crystallizes in the monoclinic Cm space group. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one P(9), two equivalent P(13), and two equivalent P(3) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one P(10), two equivalent P(14), and two equivalent P(4) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one P(11), two equivalent P(1), and two equivalent P(15) atoms. In the fourth Ti site, Ti(4) is bonded to one P(12), two equivalent P(16), and two equivalent P(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(11), and two equivalent P(8) atoms. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(12), and two equivalent P(7) atoms. In the seventh Ti site, Ti(7) is bonded in a 5-coordinate geometry to one P(7), two equivalent P(6), and two equivalent P(9) atoms. In the eighth Ti site, Ti(8) is bonded in a 5-coordinate geometry to one P(8), two equivalent P(10), and two equivalent P(5) atoms. In the ninth Ti site, Ti(9) is bonded in a 5-coordinate geometry to one P(13), two equivalent P(15), and two equivalent P(3) atoms. In the tenth Ti site, Ti(10) is bonded in a 5-coordinate geometry to one P(14), two equivalent P(16), and two equivalent P(4) atoms. In the eleventh Ti site, Ti(11) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one P(15), two equivalent P(1), and two equivalent P(13) atoms. In the twelfth Ti site, Ti(12) is bonded in a 5-coordinate geometry to one P(16), two equivalent P(14), and two equivalent P(2) atoms. In the thirteenth Ti site, Ti(13) is bonded to one P(9), two equivalent P(3), and two equivalent P(7) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fourteenth Ti site, Ti(14) is bonded to one P(10), two equivalent P(4), and two equivalent P(8) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the fifteenth Ti site, Ti(15) is bonded in a 5-coordinate geometry to one P(11), two equivalent P(1), and two equivalent P(5) atoms. In the sixteenth Ti site, Ti(16) is bonded to one P(12), two equivalent P(2), and two equivalent P(6) atoms to form a mixture of distorted face, corner, and edge-sharing TiP5 trigonal bipyramids. In the seventeenth Ti site, Ti(17) is bonded in a distorted rectangular see-saw-like geometry to one P(10), one P(11), one P(5), and one P(8) atom. In the eighteenth Ti site, Ti(18) is bonded in a distorted square co-planar geometry to one P(12), one P(6), one P(7), and one P(9) atom. In the nineteenth Ti site, Ti(19) is bonded in a 4-coordinate geometry to one P(13), two equivalent P(7), and two equivalent P(9) atoms. In the twentieth Ti site, Ti(20) is bonded in a 4-coordinate geometry to one P(14), two equivalent P(10), and two equivalent P(8) atoms. In the twenty-first Ti site, Ti(21) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one P(15), two equivalent P(11), and two equivalent P(5) atoms. In the twenty-second Ti site, Ti(22) is bonded in a 4-coordinate geometry to one P(16), two equivalent P(12), and two equivalent P(6) atoms. In the twenty-third Ti site, Ti(23) is bonded in a distorted square co-planar geometry to one P(1), one P(13), one P(15), and one P(3) atom. In the twenty-fourth Ti site, Ti(24) is bonded in a distorted square co-planar geometry to one P(14), one P(16), one P(2), and one P(4) atom. In the twenty-fifth Ti site, Ti(25) is bonded in a 4-coordinate geometry to one P(2), one P(6), and two equivalent P(16) atoms. In the twenty-sixth Ti site, Ti(26) is bonded in a 4-coordinate geometry to one P(3), one P(7), and two equivalent P(13) atoms. In the twenty-seventh Ti site, Ti(27) is bonded in a 4-coordinate geometry to one P(4), one P(8), and two equivalent P(14) atoms. Cu(1) is bonded in a 3-coordinate geometry to two equivalent Ti(11), two equivalent Ti(21), one P(1), one P(5), and two equivalent P(15) atoms. There are sixteen inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Ti(23), two equivalent Ti(11), two equivalent Ti(15), two equivalent Ti(3), and one Cu(1) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Ti(24), one Ti(25), two equivalent Ti(12), two equivalent Ti(16), and two equivalent Ti(4) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to one Ti(23), one Ti(26), two equivalent Ti(1), two equivalent Ti(13), and two equivalent Ti(9) atoms. In the fourth P site, P(4) is bonded in a 8-coordinate geometry to one Ti(24), one Ti(27), two equivalent Ti(10), two equivalent Ti(14), and two equivalent Ti(2) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Ti(17), one Ti(5), two equivalent Ti(15), two equivalent Ti(21), two equivalent Ti(8), and one Cu(1) atom. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Ti(18), one Ti(25), one Ti(6), two equivalent Ti(16), two equivalent Ti(22), and two equivalent Ti(7) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Ti(18), one Ti(26), one Ti(7), two equivalent Ti(13), two equivalent Ti(19), and two equivalent Ti(6) atoms. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Ti(17), one Ti(27), one Ti(8), two equivalent Ti(14), two equivalent Ti(20), and two equivalent Ti(5) atoms. In the ninth P site, P(9) is bonded to one Ti(1), one Ti(13), one Ti(18), two equivalent Ti(19), and two equivalent Ti(7) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the tenth P site, P(10) is bonded to one Ti(14), one Ti(17), one Ti(2), two equivalent Ti(20), and two equivalent Ti(8) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the eleventh P site, P(11) is bonded to one Ti(15), one Ti(17), one Ti(3), two equivalent Ti(21), and two equivalent Ti(5) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the twelfth P site, P(12) is bonded to one Ti(16), one Ti(18), one Ti(4), two equivalent Ti(22), and two equivalent Ti(6) atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the thirteenth P site, P(13) is bonded in a 9-coordinate geometry to one Ti(19), one Ti(23), one Ti(9), two equivalent Ti(1), two equivalent Ti(11), and two equivalent Ti(26) atoms. In the fourteenth P site, P(14) is bonded in a 9-coordinate geometry to one Ti(10), one Ti(20), one Ti(24), two equivalent Ti(12), two equivalent Ti(2), and two equivalent Ti(27) atoms. In the fifteenth P site, P(15) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(21), one Ti(23), two equivalent Ti(3), two equivalent Ti(9), and two equivalent Cu(1) atoms. In the sixteenth P site, P(16) is bonded in a 9-coordinate geometry to one Ti(12), one Ti(22), one Ti(24), two equivalent Ti(10), two equivalent Ti(25), and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_Ti27CuP16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   27.256
_cell_angle_alpha   75.764
_cell_angle_beta   75.764
_cell_angle_gamma   26.441
_symmetry_Int_Tables_number   1
_cell_volume   651.788
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.998  0.998  0.331  1.0
  Ti  Ti1  1  0.997  0.997  0.831  1.0
  Ti  Ti2  1  0.002  0.002  0.168  1.0
  Ti  Ti3  1  0.003  0.003  0.669  1.0
  Ti  Ti4  1  0.660  0.660  0.016  1.0
  Ti  Ti5  1  0.660  0.660  0.516  1.0
  Ti  Ti6  1  0.339  0.339  0.484  1.0
  Ti  Ti7  1  0.340  0.340  0.983  1.0
  Ti  Ti8  1  0.821  0.821  0.269  1.0
  Ti  Ti9  1  0.821  0.821  0.771  1.0
  Ti  Ti10  1  0.178  0.178  0.230  1.0
  Ti  Ti11  1  0.178  0.178  0.729  1.0
  Ti  Ti12  1  0.794  0.794  0.396  1.0
  Ti  Ti13  1  0.794  0.794  0.897  1.0
  Ti  Ti14  1  0.209  0.209  0.104  1.0
  Ti  Ti15  1  0.206  0.206  0.603  1.0
  Ti  Ti16  1  0.999  0.999  0.001  1.0
  Ti  Ti17  1  1.000  1.000  0.500  1.0
  Ti  Ti18  1  0.570  0.570  0.415  1.0
  Ti  Ti19  1  0.570  0.570  0.915  1.0
  Ti  Ti20  1  0.423  0.423  0.088  1.0
  Ti  Ti21  1  0.430  0.430  0.585  1.0
  Ti  Ti22  1  0.502  0.502  0.248  1.0
  Ti  Ti23  1  0.500  0.500  0.750  1.0
  Ti  Ti24  1  0.804  0.804  0.654  1.0
  Ti  Ti25  1  0.196  0.196  0.346  1.0
  Ti  Ti26  1  0.195  0.195  0.847  1.0
  Cu  Cu27  1  0.804  0.804  0.159  1.0
  P  P28  1  0.634  0.634  0.170  1.0
  P  P29  1  0.630  0.630  0.671  1.0
  P  P30  1  0.371  0.371  0.328  1.0
  P  P31  1  0.370  0.370  0.829  1.0
  P  P32  1  0.821  0.821  0.052  1.0
  P  P33  1  0.822  0.822  0.555  1.0
  P  P34  1  0.178  0.178  0.445  1.0
  P  P35  1  0.178  0.178  0.946  1.0
  P  P36  1  0.938  0.938  0.425  1.0
  P  P37  1  0.940  0.940  0.925  1.0
  P  P38  1  0.060  0.060  0.077  1.0
  P  P39  1  0.062  0.062  0.575  1.0
  P  P40  1  0.629  0.629  0.301  1.0
  P  P41  1  0.628  0.628  0.801  1.0
  P  P42  1  0.372  0.372  0.196  1.0
  P  P43  1  0.372  0.372  0.699  1.0
[/CIF]
.