data_KTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.78
_cell_length_b   6.39
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPO5
_chemical_formula_sum   'K8 Ti8 P8 O40'
_cell_volume   860.56
_cell_formula_units_Z   8
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
  K  K0  1  0.37  0.24  0.71  1.0
  K  K1  1  0.76  0.95  0.71  1.0
  K  K2  1  0.24  0.4  0.3  1.0
  K  K3  1  0.85  0.79  0.3  1.0
  K  K4  1  0.02  0.44  0.98  1.0
  K  K5  1  0.41  0.14  0.98  1.0
  K  K6  1  0.93  0.6  0.57  1.0
  K  K7  1  0.54  0.98  0.57  1.0
  Ti  Ti56  1  0.78  0.02  0.08  1.0
  Ti  Ti57  1  0.16  0.18  0.08  1.0
  Ti  Ti58  1  0.5  0.71  0.69  1.0
  Ti  Ti59  1  0.11  0.87  0.69  1.0
  Ti  Ti60  1  0.61  0.21  0.35  1.0
  Ti  Ti61  1  0.0  0.37  0.35  1.0
  Ti  Ti62  1  0.67  0.52  0.96  1.0
  Ti  Ti63  1  0.28  0.68  0.96  1.0
  P  P48  1  0.09  0.24  0.12  1.0
  P  P49  1  0.48  0.34  0.12  1.0
  P  P50  1  0.74  0.26  0.75  1.0
  P  P51  1  0.35  0.32  0.75  1.0
  P  P52  1  0.3  0.05  0.4  1.0
  P  P53  1  0.69  0.15  0.4  1.0
  P  P54  1  0.43  0.07  0.02  1.0
  P  P55  1  0.04  0.13  0.02  1.0
  O  O8  1  0.37  0.17  0.45  1.0
  O  O9  1  0.98  0.02  0.45  1.0
  O  O10  1  0.11  0.46  0.31  1.0
  O  O11  1  0.5  0.12  0.31  1.0
  O  O12  1  0.92  0.37  0.48  1.0
  O  O13  1  0.53  0.21  0.48  1.0
  O  O14  1  0.63  0.26  0.59  1.0
  O  O15  1  0.24  0.32  0.59  1.0
  O  O16  1  0.56  0.37  0.52  1.0
  O  O17  1  0.17  0.21  0.52  1.0
  O  O18  1  0.09  0.43  0.92  1.0
  O  O19  1  0.48  0.15  0.92  1.0
  O  O20  1  0.85  0.5  0.06  1.0
  O  O21  1  0.24  0.09  0.06  1.0
  O  O22  1  0.08  0.45  0.07  1.0
  O  O23  1  0.47  0.13  0.07  1.0
  O  O24  1  0.61  0.39  0.17  1.0
  O  O25  1  0.22  0.19  0.17  1.0
  O  O26  1  0.38  0.25  0.12  1.0
  O  O27  1  0.77  0.94  0.12  1.0
  O  O28  1  0.8  0.36  0.73  1.0
  O  O29  1  0.41  0.22  0.73  1.0
  O  O30  1  0.28  0.27  0.58  1.0
  O  O31  1  0.67  0.92  0.58  1.0
  O  O32  1  0.25  0.18  0.75  1.0
  O  O33  1  0.86  0.02  0.75  1.0
  O  O34  1  0.54  0.07  0.86  1.0
  O  O35  1  0.15  0.12  0.86  1.0
  O  O36  1  0.61  0.18  0.8  1.0
  O  O37  1  0.22  0.01  0.8  1.0
  O  O38  1  0.29  0.23  0.19  1.0
  O  O39  1  0.68  0.96  0.19  1.0
  O  O40  1  0.54  0.3  0.33  1.0
  O  O41  1  0.93  0.89  0.33  1.0
  O  O42  1  0.3  0.26  0.34  1.0
  O  O43  1  0.69  0.94  0.34  1.0
  O  O44  1  0.56  0.19  0.45  1.0
  O  O45  1  0.17  1.0  0.45  1.0
  O  O46  1  0.01  0.45  0.39  1.0
  O  O47  1  0.4  0.13  0.39  1.0

data_KTiPO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.39
_cell_length_b   10.54
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPO5
_chemical_formula_sum   'K8 Ti8 P8 O40'
_cell_volume   860.56
_cell_formula_units_Z   8
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
  K  K0  1  0.14  0.98  0.41  1.0
  K  K1  1  0.24  0.71  0.37  1.0
  K  K2  1  0.4  0.3  0.24  1.0
  K  K3  1  0.44  0.98  0.02  1.0
  K  K4  1  0.6  0.57  0.93  1.0
  K  K5  1  0.79  0.3  0.85  1.0
  K  K6  1  0.95  0.71  0.76  1.0
  K  K7  1  0.98  0.57  0.54  1.0
  Ti  Ti8  1  0.02  0.08  0.78  1.0
  Ti  Ti9  1  0.18  0.08  0.16  1.0
  Ti  Ti10  1  0.21  0.35  0.61  1.0
  Ti  Ti11  1  0.37  0.35  0.0  1.0
  Ti  Ti12  1  0.52  0.96  0.67  1.0
  Ti  Ti13  1  0.68  0.96  0.28  1.0
  Ti  Ti14  1  0.71  0.69  0.5  1.0
  Ti  Ti15  1  0.87  0.69  0.11  1.0
  P  P16  1  0.05  0.4  0.3  1.0
  P  P17  1  0.07  0.02  0.43  1.0
  P  P18  1  0.13  0.02  0.04  1.0
  P  P19  1  0.15  0.4  0.69  1.0
  P  P20  1  0.24  0.12  0.09  1.0
  P  P21  1  0.26  0.75  0.74  1.0
  P  P22  1  0.32  0.75  0.35  1.0
  P  P23  1  0.34  0.12  0.48  1.0
  O  O24  1  0.01  0.8  0.22  1.0
  O  O25  1  0.02  0.75  0.86  1.0
  O  O26  1  0.02  0.45  0.98  1.0
  O  O27  1  0.07  0.86  0.54  1.0
  O  O28  1  0.09  0.06  0.24  1.0
  O  O29  1  0.12  0.31  0.5  1.0
  O  O30  1  0.12  0.86  0.15  1.0
  O  O31  1  0.13  0.07  0.47  1.0
  O  O32  1  0.13  0.39  0.4  1.0
  O  O33  1  0.15  0.92  0.48  1.0
  O  O34  1  0.17  0.45  0.37  1.0
  O  O35  1  0.18  0.75  0.25  1.0
  O  O36  1  0.18  0.8  0.61  1.0
  O  O37  1  0.19  0.17  0.22  1.0
  O  O38  1  0.19  0.45  0.56  1.0
  O  O39  1  0.21  0.52  0.17  1.0
  O  O40  1  0.21  0.48  0.53  1.0
  O  O41  1  0.22  0.73  0.41  1.0
  O  O42  1  0.23  0.19  0.29  1.0
  O  O43  1  0.25  0.12  0.38  1.0
  O  O44  1  0.26  0.34  0.3  1.0
  O  O45  1  0.26  0.59  0.63  1.0
  O  O46  1  0.27  0.58  0.28  1.0
  O  O47  1  0.3  0.33  0.54  1.0
  O  O48  1  0.32  0.59  0.24  1.0
  O  O49  1  0.36  0.73  0.8  1.0
  O  O50  1  0.37  0.48  0.92  1.0
  O  O51  1  0.37  0.52  0.56  1.0
  O  O52  1  0.39  0.17  0.61  1.0
  O  O53  1  0.43  0.92  0.09  1.0
  O  O54  1  0.45  0.39  0.01  1.0
  O  O55  1  0.45  0.07  0.08  1.0
  O  O56  1  0.46  0.31  0.11  1.0
  O  O57  1  0.5  0.06  0.85  1.0
  O  O58  1  0.89  0.33  0.93  1.0
  O  O59  1  0.92  0.58  0.67  1.0
  O  O60  1  0.94  0.34  0.69  1.0
  O  O61  1  0.94  0.12  0.77  1.0
  O  O62  1  0.96  0.19  0.68  1.0
  O  O63  1  1.0  0.45  0.17  1.0

K K K K K K K K Ti Ti Ti Ti Ti Ti Ti Ti P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
KTiOPO4 crystallizes in the triclinic P1 space group. There are eight inequivalent K sites. In the first K site, K(1) is bonded in a distorted water-like geometry to one P(4), one O(22), one O(23), and one O(25) atom. The K(1)-P(4) bond length is 0.74 Å. The K(1)-O(22) bond length is 0.60 Å. The K(1)-O(23) bond length is 1.73 Å. The K(1)-O(25) bond length is 1.67 Å. In the second K site, K(2) is bonded in a 2-coordinate geometry to one O(24) and one O(26) atom. The K(2)-O(24) bond length is 1.73 Å. The K(2)-O(26) bond length is 1.47 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to one O(18), one O(3), one O(31), and one O(35) atom. The K(3)-O(18) bond length is 1.88 Å. The K(3)-O(3) bond length is 1.72 Å. The K(3)-O(31) bond length is 1.71 Å. The K(3)-O(35) bond length is 1.35 Å. In the fourth K site, K(4) is bonded in a distorted single-bond geometry to one O(13) and one O(34) atom. The K(4)-O(13) bond length is 3.16 Å. The K(4)-O(34) bond length is 1.27 Å. In the fifth K site, K(5) is bonded in a distorted L-shaped geometry to one P(8), one O(11), one O(13), and one O(15) atom. The K(5)-P(8) bond length is 2.06 Å. The K(5)-O(11) bond length is 1.14 Å. The K(5)-O(13) bond length is 2.39 Å. The K(5)-O(15) bond length is 1.29 Å. In the sixth K site, K(6) is bonded in a 2-coordinate geometry to one P(7), one O(12), and one O(19) atom. The K(6)-P(7) bond length is 0.74 Å. The K(6)-O(12) bond length is 1.14 Å. The K(6)-O(19) bond length is 1.72 Å. In the seventh K site, K(7) is bonded in a distorted single-bond geometry to one O(2) and one O(5) atom. The K(7)-O(2) bond length is 3.05 Å. The K(7)-O(5) bond length is 1.71 Å. In the eighth K site, K(8) is bonded in a distorted water-like geometry to one Ti(3), one O(24), one O(6), and one O(7) atom. The K(8)-Ti(3) bond length is 2.24 Å. The K(8)-O(24) bond length is 1.72 Å. The K(8)-O(6) bond length is 1.71 Å. The K(8)-O(7) bond length is 2.15 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one O(20) and one O(32) atom. The Ti(1)-O(20) bond length is 0.67 Å. The Ti(1)-O(32) bond length is 1.70 Å. In the second Ti site, Ti(2) is bonded in a distorted T-shaped geometry to one P(1), one P(8), one O(14), one O(18), and one O(28) atom. The Ti(2)-P(1) bond length is 1.15 Å. The Ti(2)-P(8) bond length is 1.73 Å. The Ti(2)-O(14) bond length is 1.10 Å. The Ti(2)-O(18) bond length is 1.21 Å. The Ti(2)-O(28) bond length is 2.34 Å. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one K(8), one P(4), one O(24), one O(27), and one O(9) atom. The Ti(3)-P(4) bond length is 3.21 Å. The Ti(3)-O(24) bond length is 2.80 Å. The Ti(3)-O(27) bond length is 2.94 Å. The Ti(3)-O(9) bond length is 2.90 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one O(28), one O(30), and one O(38) atom. The Ti(4)-O(28) bond length is 2.43 Å. The Ti(4)-O(30) bond length is 1.95 Å. The Ti(4)-O(38) bond length is 2.83 Å. In the fifth Ti site, Ti(5) is bonded in a 2-coordinate geometry to one P(6), one O(17), one O(32), one O(33), one O(37), and one O(4) atom. The Ti(5)-P(6) bond length is 1.15 Å. The Ti(5)-O(17) bond length is 2.19 Å. The Ti(5)-O(32) bond length is 2.50 Å. The Ti(5)-O(33) bond length is 1.10 Å. The Ti(5)-O(37) bond length is 1.21 Å. The Ti(5)-O(4) bond length is 1.65 Å. In the sixth Ti site, Ti(6) is bonded in a single-bond geometry to one O(2), one O(3), and one O(39) atom. The Ti(6)-O(2) bond length is 2.49 Å. The Ti(6)-O(3) bond length is 1.54 Å. The Ti(6)-O(39) bond length is 0.67 Å. In the seventh Ti site, Ti(7) is bonded in a distorted L-shaped geometry to one O(13) and one O(17) atom. The Ti(7)-O(13) bond length is 2.51 Å. The Ti(7)-O(17) bond length is 2.47 Å. In the eighth Ti site, Ti(8) is bonded in a 3-coordinate geometry to one O(11), one O(14), and one O(30) atom. The Ti(8)-O(11) bond length is 2.87 Å. The Ti(8)-O(14) bond length is 2.83 Å. The Ti(8)-O(30) bond length is 2.90 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a water-like geometry to one Ti(2), one P(8), and one O(15) atom. The P(1)-P(8) bond length is 1.42 Å. The P(1)-O(15) bond length is 1.46 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one O(16), one O(17), and one O(19) atom. The P(2)-O(16) bond length is 1.46 Å. The P(2)-O(17) bond length is 1.76 Å. The P(2)-O(19) bond length is 1.35 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one O(21), one O(29), and one O(7) atom. The P(3)-O(21) bond length is 1.05 Å. The P(3)-O(29) bond length is 1.84 Å. The P(3)-O(7) bond length is 2.23 Å. In the fourth P site, P(4) is bonded in a single-bond geometry to one K(1), one Ti(3), and one O(25) atom. The P(4)-O(25) bond length is 1.58 Å. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one O(1), one O(35), one O(38), and one O(40) atom. The P(5)-O(1) bond length is 1.31 Å. The P(5)-O(35) bond length is 1.46 Å. The P(5)-O(38) bond length is 1.76 Å. The P(5)-O(40) bond length is 1.35 Å. In the sixth P site, P(6) is bonded in a distorted water-like geometry to one Ti(5), one O(36), and one O(7) atom. The P(6)-O(36) bond length is 1.46 Å. The P(6)-O(7) bond length is 2.30 Å. In the seventh P site, P(7) is bonded in a distorted water-like geometry to one K(6), one O(16), and one O(19) atom. The P(7)-O(16) bond length is 0.86 Å. The P(7)-O(19) bond length is 1.69 Å. In the eighth P site, P(8) is bonded in a 4-coordinate geometry to one K(5), one Ti(2), one P(1), and one O(28) atom. The P(8)-O(28) bond length is 2.23 Å. There are forty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one P(5) and one O(40) atom. The O(1)-O(40) bond length is 0.78 Å. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one K(7), one Ti(6), and one O(34) atom. The O(2)-O(34) bond length is 1.69 Å. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(3) and one Ti(6) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ti(5) and one O(33) atom. The O(4)-O(33) bond length is 1.32 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(7) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(8), one O(37), and one O(9) atom. The O(6)-O(37) bond length is 0.57 Å. The O(6)-O(9) bond length is 1.20 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one K(8), one P(3), one P(6), and one O(9) atom. The O(7)-O(9) bond length is 1.31 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one O(10) and one O(23) atom. The O(8)-O(10) bond length is 1.31 Å. The O(8)-O(23) bond length is 0.59 Å. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ti(3), one O(37), one O(6), and one O(7) atom. The O(9)-O(37) bond length is 1.41 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one O(38) and one O(8) atom. The O(10)-O(38) bond length is 1.57 Å. In the eleventh O site, O(11) is bonded in a single-bond geometry to one K(5) and one Ti(8) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one K(6) and one O(27) atom. The O(12)-O(27) bond length is 1.07 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one K(4), one K(5), and one Ti(7) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ti(2) and one Ti(8) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one K(5) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one P(2), one P(7), and one O(19) atom. The O(16)-O(19) bond length is 1.51 Å. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ti(5), one Ti(7), one P(2), and one O(33) atom. The O(17)-O(33) bond length is 1.91 Å. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one K(3), one Ti(2), and one O(31) atom. The O(18)-O(31) bond length is 1.04 Å. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one K(6), one P(2), one P(7), one O(16), and one O(31) atom. The O(19)-O(31) bond length is 1.32 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Ti(1) and one O(32) atom. The O(20)-O(32) bond length is 1.32 Å. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one P(3) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one K(1) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one K(1) and one O(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one K(2), one K(8), and one Ti(3) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one K(1), one P(4), one O(28), and one O(30) atom. The O(25)-O(28) bond length is 1.74 Å. The O(25)-O(30) bond length is 1.20 Å. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one K(2) atom. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Ti(3), one O(12), and one O(29) atom. The O(27)-O(29) bond length is 1.31 Å. In the twenty-eighth O site, O(28) is bonded in a 5-coordinate geometry to one Ti(2), one Ti(4), one P(8), one O(25), and one O(30) atom. The O(28)-O(30) bond length is 1.31 Å. In the twenty-ninth O site, O(29) is bonded in a 1-coordinate geometry to one P(3) and one O(27) atom. In the thirtieth O site, O(30) is bonded in a 4-coordinate geometry to one Ti(4), one Ti(8), one O(25), and one O(28) atom. In the thirty-first O site, O(31) is bonded in a 4-coordinate geometry to one K(3), one O(18), one O(19), and one O(35) atom. The O(31)-O(35) bond length is 1.62 Å. In the thirty-second O site, O(32) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(5), one O(20), and one O(36) atom. The O(32)-O(36) bond length is 1.62 Å. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one Ti(5), one O(17), and one O(4) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one K(4) and one O(2) atom. In the thirty-fifth O site, O(35) is bonded in a distorted bent 150 degrees geometry to one K(3), one P(5), and one O(31) atom. In the thirty-sixth O site, O(36) is bonded in a 1-coordinate geometry to one P(6) and one O(32) atom. In the thirty-seventh O site, O(37) is bonded in a distorted bent 150 degrees geometry to one Ti(5), one O(6), and one O(9) atom. In the thirty-eighth O site, O(38) is bonded in a 3-coordinate geometry to one Ti(4), one P(5), and one O(10) atom. In the thirty-ninth O site, O(39) is bonded in a single-bond geometry to one Ti(6) atom. In the fortieth O site, O(40) is bonded in a 2-coordinate geometry to one P(5) and one O(1) atom.