data_KTiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.1
_cell_length_b   6.56
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiAsO5
_chemical_formula_sum   'K8 Ti8 As8 O40'
_cell_volume   924.51
_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  K8  1  0.12  0.27  0.01  1.0
  K  K9  1  0.15  0.45  0.39  1.0
  K  K10  1  0.6  0.83  0.39  1.0
  K  K11  1  0.67  0.01  0.01  1.0
  K  K12  1  0.43  0.55  0.64  1.0
  K  K13  1  0.5  0.73  0.01  1.0
  K  K14  1  0.95  0.11  0.01  1.0
  K  K15  1  0.98  0.29  0.64  1.0
  Ti  Ti56  1  0.64  0.03  0.68  1.0
  Ti  Ti57  1  0.77  0.57  0.64  1.0
  Ti  Ti58  1  0.22  0.71  0.64  1.0
  Ti  Ti59  1  0.19  0.26  0.68  1.0
  Ti  Ti60  1  0.91  0.31  0.31  1.0
  Ti  Ti61  1  0.89  0.85  0.01  1.0
  Ti  Ti62  1  0.33  0.99  0.01  1.0
  Ti  Ti63  1  0.46  0.54  0.31  1.0
  As  As0  1  0.18  0.05  0.26  1.0
  As  As1  1  0.08  0.13  0.59  1.0
  As  As2  1  0.53  0.15  0.59  1.0
  As  As3  1  0.73  0.23  0.26  1.0
  As  As4  1  0.37  0.33  0.64  1.0
  As  As5  1  0.57  0.41  0.96  1.0
  As  As6  1  0.02  0.43  0.96  1.0
  As  As7  1  0.92  0.51  0.64  1.0
  O  O16  1  0.98  0.0  0.85  1.0
  O  O17  1  0.98  0.2  0.21  1.0
  O  O18  1  0.04  0.21  0.14  1.0
  O  O19  1  0.08  0.23  0.94  1.0
  O  O20  1  0.23  0.29  0.92  1.0
  O  O21  1  0.85  0.39  0.24  1.0
  O  O22  1  0.85  0.07  0.82  1.0
  O  O23  1  0.15  0.14  0.4  1.0
  O  O24  1  0.92  0.28  0.25  1.0
  O  O25  1  0.23  0.35  0.61  1.0
  O  O26  1  0.78  0.93  0.61  1.0
  O  O27  1  0.37  0.01  0.25  1.0
  O  O28  1  0.71  0.14  0.4  1.0
  O  O29  1  0.3  0.21  0.82  1.0
  O  O30  1  0.4  0.89  0.24  1.0
  O  O31  1  0.68  0.99  0.92  1.0
  O  O32  1  0.63  0.05  0.94  1.0
  O  O33  1  0.59  0.07  0.14  1.0
  O  O34  1  0.43  0.08  0.21  1.0
  O  O35  1  0.43  0.28  0.85  1.0
  O  O36  1  0.67  0.28  0.23  1.0
  O  O37  1  0.67  0.48  0.58  1.0
  O  O38  1  0.51  0.49  0.52  1.0
  O  O39  1  0.47  0.51  0.32  1.0
  O  O40  1  0.43  0.57  0.3  1.0
  O  O41  1  0.7  0.67  0.61  1.0
  O  O42  1  0.8  0.35  0.2  1.0
  O  O43  1  0.4  0.42  0.78  1.0
  O  O44  1  0.74  0.56  0.87  1.0
  O  O45  1  0.32  0.64  0.23  1.0
  O  O46  1  0.87  0.21  0.23  1.0
  O  O47  1  0.19  0.29  0.87  1.0
  O  O48  1  0.95  0.42  0.78  1.0
  O  O49  1  0.25  0.49  0.2  1.0
  O  O50  1  0.25  0.17  0.61  1.0
  O  O51  1  0.87  0.27  0.3  1.0
  O  O52  1  0.02  0.33  0.32  1.0
  O  O53  1  0.06  0.36  0.52  1.0
  O  O54  1  0.12  0.36  0.58  1.0
  O  O55  1  0.12  0.56  0.23  1.0

data_KTiAsO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.56
_cell_length_b   10.75
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiAsO5
_chemical_formula_sum   'K8 Ti8 As8 O40'
_cell_volume   924.51
_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  0.01  0.01  0.67  1.0
  K  K1  1  0.11  0.01  0.95  1.0
  K  K2  1  0.27  0.01  0.12  1.0
  K  K3  1  0.29  0.64  0.98  1.0
  K  K4  1  0.45  0.39  0.15  1.0
  K  K5  1  0.55  0.64  0.43  1.0
  K  K6  1  0.73  0.01  0.5  1.0
  K  K7  1  0.83  0.39  0.6  1.0
  Ti  Ti8  1  0.03  0.68  0.64  1.0
  Ti  Ti9  1  0.26  0.68  0.19  1.0
  Ti  Ti10  1  0.31  0.31  0.91  1.0
  Ti  Ti11  1  0.54  0.31  0.46  1.0
  Ti  Ti12  1  0.57  0.64  0.77  1.0
  Ti  Ti13  1  0.71  0.64  0.22  1.0
  Ti  Ti14  1  0.85  0.01  0.89  1.0
  Ti  Ti15  1  0.99  0.01  0.33  1.0
  As  As16  1  0.05  0.26  0.18  1.0
  As  As17  1  0.13  0.59  0.08  1.0
  As  As18  1  0.15  0.59  0.53  1.0
  As  As19  1  0.23  0.26  0.73  1.0
  As  As20  1  0.33  0.64  0.37  1.0
  As  As21  1  0.41  0.96  0.57  1.0
  As  As22  1  0.43  0.96  0.02  1.0
  As  As23  1  0.51  0.64  0.92  1.0
  O  O24  1  0.0  0.85  0.98  1.0
  O  O25  1  0.01  0.25  0.37  1.0
  O  O26  1  0.05  0.94  0.63  1.0
  O  O27  1  0.07  0.82  0.85  1.0
  O  O28  1  0.07  0.14  0.59  1.0
  O  O29  1  0.08  0.21  0.43  1.0
  O  O30  1  0.14  0.4  0.71  1.0
  O  O31  1  0.14  0.4  0.15  1.0
  O  O32  1  0.17  0.61  0.25  1.0
  O  O33  1  0.2  0.21  0.98  1.0
  O  O34  1  0.21  0.14  0.04  1.0
  O  O35  1  0.21  0.23  0.87  1.0
  O  O36  1  0.21  0.82  0.3  1.0
  O  O37  1  0.23  0.94  0.08  1.0
  O  O38  1  0.27  0.3  0.87  1.0
  O  O39  1  0.28  0.25  0.92  1.0
  O  O40  1  0.28  0.85  0.43  1.0
  O  O41  1  0.28  0.23  0.67  1.0
  O  O42  1  0.29  0.87  0.19  1.0
  O  O43  1  0.29  0.92  0.23  1.0
  O  O44  1  0.33  0.32  0.02  1.0
  O  O45  1  0.35  0.2  0.8  1.0
  O  O46  1  0.35  0.61  0.23  1.0
  O  O47  1  0.36  0.52  0.06  1.0
  O  O48  1  0.36  0.58  0.12  1.0
  O  O49  1  0.39  0.24  0.85  1.0
  O  O50  1  0.42  0.78  0.95  1.0
  O  O51  1  0.42  0.78  0.4  1.0
  O  O52  1  0.48  0.58  0.67  1.0
  O  O53  1  0.49  0.52  0.51  1.0
  O  O54  1  0.49  0.2  0.25  1.0
  O  O55  1  0.51  0.32  0.47  1.0
  O  O56  1  0.56  0.87  0.74  1.0
  O  O57  1  0.56  0.23  0.12  1.0
  O  O58  1  0.57  0.3  0.43  1.0
  O  O59  1  0.64  0.23  0.32  1.0
  O  O60  1  0.67  0.61  0.7  1.0
  O  O61  1  0.89  0.24  0.4  1.0
  O  O62  1  0.93  0.61  0.78  1.0
  O  O63  1  0.99  0.92  0.68  1.0

K K K K K K K K Ti Ti Ti Ti Ti Ti Ti Ti As As As As As As As As 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
KTiOAsO4 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 single-bond geometry to one O(3), one O(34), one O(4), and one O(5) atom. The K(1)-O(3) bond length is 1.76 Å. The K(1)-O(34) bond length is 2.98 Å. The K(1)-O(4) bond length is 0.97 Å. The K(1)-O(5) bond length is 1.74 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to one O(30), one O(34), one O(37), one O(38), one O(39), one O(40), and one O(8) atom. The K(2)-O(30) bond length is 3.05 Å. The K(2)-O(34) bond length is 2.41 Å. The K(2)-O(37) bond length is 2.06 Å. The K(2)-O(38) bond length is 1.97 Å. The K(2)-O(39) bond length is 2.24 Å. The K(2)-O(40) bond length is 1.89 Å. The K(2)-O(8) bond length is 2.02 Å. In the third K site, K(3) is bonded in a 1-coordinate geometry to one O(13) and one O(15) atom. The K(3)-O(13) bond length is 2.43 Å. The K(3)-O(15) bond length is 3.16 Å. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one Ti(6), one O(16), one O(17), and one O(18) atom. The K(4)-Ti(6) bond length is 2.99 Å. The K(4)-O(16) bond length is 1.03 Å. The K(4)-O(17) bond length is 0.97 Å. The K(4)-O(18) bond length is 1.76 Å. In the fifth K site, K(5) is bonded in a 3-coordinate geometry to one As(5), one O(23), and one O(28) atom. The K(5)-As(5) bond length is 1.67 Å. The K(5)-O(23) bond length is 1.70 Å. The K(5)-O(28) bond length is 1.77 Å. In the sixth K site, K(6) is bonded in a 5-coordinate geometry to one Ti(7), one As(6), one O(15), one O(17), one O(18), and one O(30) atom. The K(6)-Ti(7) bond length is 2.75 Å. The K(6)-As(6) bond length is 2.35 Å. The K(6)-O(15) bond length is 2.93 Å. The K(6)-O(17) bond length is 2.84 Å. The K(6)-O(18) bond length is 2.92 Å. The K(6)-O(30) bond length is 3.35 Å. In the seventh K site, K(7) is bonded in a 4-coordinate geometry to one Ti(6), one O(1), one O(2), one O(3), one O(4), and one O(7) atom. The K(7)-Ti(6) bond length is 1.90 Å. The K(7)-O(1) bond length is 1.89 Å. The K(7)-O(2) bond length is 2.24 Å. The K(7)-O(3) bond length is 1.97 Å. The K(7)-O(4) bond length is 2.06 Å. The K(7)-O(7) bond length is 2.41 Å. In the eighth K site, K(8) is bonded in a 5-coordinate geometry to one As(2), one As(8), one O(33), one O(38), one O(39), and one O(7) atom. The K(8)-As(2) bond length is 1.79 Å. The K(8)-As(8) bond length is 1.67 Å. The K(8)-O(33) bond length is 1.77 Å. The K(8)-O(38) bond length is 1.70 Å. The K(8)-O(39) bond length is 1.93 Å. The K(8)-O(7) bond length is 2.98 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one As(3) and one O(11) atom. The Ti(1)-As(3) bond length is 1.89 Å. The Ti(1)-O(11) bond length is 2.11 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one As(8), one O(22), one O(26), and one O(29) atom. The Ti(2)-As(8) bond length is 2.03 Å. The Ti(2)-O(22) bond length is 1.55 Å. The Ti(2)-O(26) bond length is 1.11 Å. The Ti(2)-O(29) bond length is 2.53 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one As(2), one O(10), and one O(39) atom. The Ti(3)-As(2) bond length is 3.30 Å. The Ti(3)-O(10) bond length is 2.36 Å. The Ti(3)-O(39) bond length is 2.68 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to one As(2), one O(10), one O(14), one O(32), one O(35), and one O(39) atom. The Ti(4)-As(2) bond length is 1.89 Å. The Ti(4)-O(10) bond length is 1.16 Å. The Ti(4)-O(14) bond length is 2.12 Å. The Ti(4)-O(32) bond length is 2.02 Å. The Ti(4)-O(35) bond length is 1.28 Å. The Ti(4)-O(39) bond length is 1.59 Å. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one O(36), one O(37), one O(6), and one O(9) atom. The Ti(5)-O(36) bond length is 0.57 Å. The Ti(5)-O(37) bond length is 1.40 Å. The Ti(5)-O(6) bond length is 1.28 Å. The Ti(5)-O(9) bond length is 0.69 Å. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one K(4), one K(7), one As(7), one O(1), and one O(7) atom. The Ti(6)-As(7) bond length is 3.30 Å. The Ti(6)-O(1) bond length is 2.34 Å. The Ti(6)-O(7) bond length is 2.54 Å. In the seventh Ti site, Ti(7) is bonded in a 7-coordinate geometry to one K(6), one O(12), one O(14), one O(15), one O(19), one O(20), and one O(5) atom. The Ti(7)-O(12) bond length is 2.53 Å. The Ti(7)-O(14) bond length is 2.55 Å. The Ti(7)-O(15) bond length is 2.62 Å. The Ti(7)-O(19) bond length is 2.54 Å. The Ti(7)-O(20) bond length is 2.84 Å. The Ti(7)-O(5) bond length is 2.62 Å. In the eighth Ti site, Ti(8) is bonded in a distorted bent 120 degrees geometry to one O(24) and one O(25) atom. The Ti(8)-O(24) bond length is 0.21 Å. The Ti(8)-O(25) bond length is 0.57 Å. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a 3-coordinate geometry to one O(12), one O(3), and one O(8) atom. The As(1)-O(12) bond length is 2.43 Å. The As(1)-O(3) bond length is 2.46 Å. The As(1)-O(8) bond length is 1.66 Å. In the second As site, As(2) is bonded in a 7-coordinate geometry to one K(8), one Ti(3), one Ti(4), one O(35), one O(38), one O(39), and one O(8) atom. The As(2)-O(35) bond length is 2.25 Å. The As(2)-O(38) bond length is 1.69 Å. The As(2)-O(39) bond length is 1.59 Å. The As(2)-O(8) bond length is 2.21 Å. In the third As site, As(3) is bonded in a 2-coordinate geometry to one Ti(1) and one O(23) atom. The As(3)-O(23) bond length is 2.36 Å. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one O(13), one O(21), and one O(27) atom. The As(4)-O(13) bond length is 1.66 Å. The As(4)-O(21) bond length is 0.94 Å. The As(4)-O(27) bond length is 1.37 Å. In the fifth As site, As(5) is bonded in a 4-coordinate geometry to one K(5), one O(10), one O(14), one O(28), and one O(35) atom. The As(5)-O(10) bond length is 1.90 Å. The As(5)-O(14) bond length is 2.31 Å. The As(5)-O(28) bond length is 1.66 Å. The As(5)-O(35) bond length is 1.86 Å. In the sixth As site, As(6) is bonded in a 4-coordinate geometry to one K(6), one O(17), one O(20), and one O(29) atom. The As(6)-O(17) bond length is 2.52 Å. The As(6)-O(20) bond length is 2.33 Å. The As(6)-O(29) bond length is 2.61 Å. In the seventh As site, As(7) is bonded in a 1-coordinate geometry to one Ti(6), one O(33), and one O(4) atom. The As(7)-O(33) bond length is 2.21 Å. The As(7)-O(4) bond length is 1.60 Å. In the eighth As site, As(8) is bonded in a 3-coordinate geometry to one K(8), one Ti(2), and one O(33) atom. The As(8)-O(33) bond length is 1.66 Å. There are forty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(7), one Ti(6), and one O(7) atom. The O(1)-O(7) bond length is 1.79 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(7), one O(3), one O(37), and one O(9) atom. The O(2)-O(3) bond length is 1.03 Å. The O(2)-O(37) bond length is 1.54 Å. The O(2)-O(9) bond length is 1.11 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one K(7), one As(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one K(7), and one As(7) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one Ti(7), one O(14), and one O(32) atom. The O(5)-O(14) bond length is 1.53 Å. The O(5)-O(32) bond length is 0.76 Å. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ti(5), one O(27), one O(31), one O(36), and one O(9) atom. The O(6)-O(27) bond length is 0.79 Å. The O(6)-O(31) bond length is 1.25 Å. The O(6)-O(36) bond length is 1.07 Å. The O(6)-O(9) bond length is 1.17 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one K(7), one K(8), one Ti(6), and one O(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one K(2), one As(1), and one As(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ti(5), one O(2), one O(31), one O(36), and one O(6) atom. The O(9)-O(31) bond length is 0.72 Å. The O(9)-O(36) bond length is 0.76 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ti(3), one Ti(4), one As(5), and one O(39) atom. The O(10)-O(39) bond length is 1.46 Å. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ti(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Ti(7), one As(1), one O(15), and one O(19) atom. The O(12)-O(15) bond length is 0.88 Å. The O(12)-O(19) bond length is 1.11 Å. In the thirteenth O site, O(13) is bonded in a water-like geometry to one K(3) and one As(4) atom. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one Ti(4), one Ti(7), one As(5), one O(20), one O(28), one O(32), and one O(5) atom. The O(14)-O(20) bond length is 1.79 Å. The O(14)-O(28) bond length is 1.93 Å. The O(14)-O(32) bond length is 1.67 Å. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one K(3), one K(6), one Ti(7), one O(12), one O(19), and one O(30) atom. The O(15)-O(19) bond length is 1.38 Å. The O(15)-O(30) bond length is 1.93 Å. In the sixteenth O site, O(16) is bonded in a 1-coordinate geometry to one K(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one K(4), one K(6), and one As(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one K(4) and one K(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ti(7), one O(12), and one O(15) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ti(7), one As(6), one O(14), and one O(28) atom. The O(20)-O(28) bond length is 1.34 Å. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one As(4) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Ti(2) and one O(26) atom. The O(22)-O(26) bond length is 1.38 Å. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one K(5) and one As(3) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Ti(8) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Ti(8) and one O(30) atom. The O(25)-O(30) bond length is 1.55 Å. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Ti(2) and one O(22) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one As(4) and one O(6) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one K(5), one As(5), one O(14), and one O(20) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one As(6) atom. In the thirtieth O site, O(30) is bonded in a 5-coordinate geometry to one K(2), one K(6), one O(15), one O(25), and one O(34) atom. The O(30)-O(34) bond length is 1.40 Å. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one O(6) and one O(9) atom. In the thirty-second O site, O(32) is bonded in a 2-coordinate geometry to one Ti(4), one O(14), and one O(5) atom. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one K(8), one As(7), and one As(8) atom. In the thirty-fourth O site, O(34) is bonded in a 4-coordinate geometry to one K(1), one K(2), one O(30), and one O(40) atom. The O(34)-O(40) bond length is 1.79 Å. In the thirty-fifth O site, O(35) is bonded in a distorted single-bond geometry to one Ti(4), one As(2), and one As(5) atom. In the thirty-sixth O site, O(36) is bonded in a 2-coordinate geometry to one Ti(5), one O(6), and one O(9) atom. In the thirty-seventh O site, O(37) is bonded in a 2-coordinate geometry to one K(2), one Ti(5), and one O(2) atom. In the thirty-eighth O site, O(38) is bonded in a 4-coordinate geometry to one K(2), one K(8), one As(2), and one O(39) atom. The O(38)-O(39) bond length is 1.03 Å. In the thirty-ninth O site, O(39) is bonded in a 7-coordinate geometry to one K(2), one K(8), one Ti(3), one Ti(4), one As(2), one O(10), and one O(38) atom. In the fortieth O site, O(40) is bonded in a distorted single-bond geometry to one K(2) and one O(34) atom.