The compound described by LiTiP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(25), one O(26), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(20), one O(27), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the third Li site, Li(3) is bonded to one O(15), one O(2), one O(23), one O(28), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(21), one O(3), and one O(4) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(24), one O(3), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. In the second Ti site, Ti(2) is bonded to one O(1), one O(13), one O(19), one O(27), one O(4), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. In the third Ti site, Ti(3) is bonded to one O(10), one O(16), one O(2), one O(20), one O(25), and one O(28) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra, and  an edgeedge with one Li(3)O5 square pyramid. In the fourth Ti site, Ti(4) is bonded to one O(15), one O(17), one O(21), one O(23), one O(26), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O5 square pyramid,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 square pyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second P site, P(2) is bonded to one O(10), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third P site, P(3) is bonded to one O(11), one O(17), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(18), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(4)O5 square pyramids, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the seventh P site, P(7) is bonded to one O(19), one O(20), one O(22), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the eighth P site, P(8) is bonded to one O(22), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Ti(1), and one P(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Ti(2), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Ti(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(4), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(7) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(2), one Ti(3), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Li(4), one Ti(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(7) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(4), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(1), one Ti(3), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(3), and one P(8) atom. is represented by the CIF file [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.389
_cell_length_c   13.219
_cell_angle_alpha   78.665
_cell_angle_beta   78.290
_cell_angle_gamma   100.281
_symmetry_Int_Tables_number   1
_cell_volume   503.549
_cell_formula_units_Z   4
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
  Li  Li0  1  0.384  0.971  0.376  1.0
  Li  Li1  1  0.153  0.227  0.878  1.0
  Li  Li2  1  0.850  0.769  0.121  1.0
  Li  Li3  1  0.609  0.036  0.626  1.0
  Ti  Ti4  1  0.230  0.591  0.645  1.0
  Ti  Ti5  1  0.736  0.878  0.856  1.0
  Ti  Ti6  1  0.263  0.125  0.142  1.0
  Ti  Ti7  1  0.769  0.405  0.356  1.0
  P  P8  1  0.225  0.754  0.866  1.0
  P  P9  1  0.345  0.668  0.074  1.0
  P  P10  1  0.243  0.422  0.426  1.0
  P  P11  1  0.880  0.906  0.366  1.0
  P  P12  1  0.122  0.094  0.634  1.0
  P  P13  1  0.758  0.581  0.574  1.0
  P  P14  1  0.655  0.335  0.926  1.0
  P  P15  1  0.775  0.249  0.132  1.0
  O  O16  1  0.047  0.884  0.887  1.0
  O  O17  1  0.209  0.812  0.126  1.0
  O  O18  1  0.271  0.935  0.613  1.0
  O  O19  1  0.450  0.911  0.814  1.0
  O  O20  1  0.088  0.467  0.354  1.0
  O  O21  1  0.172  0.573  0.808  1.0
  O  O22  1  0.231  0.614  0.980  1.0
  O  O23  1  0.307  0.613  0.476  1.0
  O  O24  1  0.587  0.785  0.024  1.0
  O  O25  1  0.319  0.441  0.145  1.0
  O  O26  1  0.097  0.214  0.520  1.0
  O  O27  1  0.560  0.662  0.626  1.0
  O  O28  1  0.881  0.986  0.693  1.0
  O  O29  1  0.228  0.265  0.687  1.0
  O  O30  1  0.772  0.731  0.317  1.0
  O  O31  1  0.119  0.016  0.306  1.0
  O  O32  1  0.439  0.339  0.372  1.0
  O  O33  1  0.908  0.791  0.481  1.0
  O  O34  1  0.678  0.561  0.855  1.0
  O  O35  1  0.413  0.218  0.975  1.0
  O  O36  1  0.695  0.390  0.523  1.0
  O  O37  1  0.767  0.395  0.019  1.0
  O  O38  1  0.826  0.425  0.193  1.0
  O  O39  1  0.911  0.534  0.646  1.0
  O  O40  1  0.550  0.090  0.182  1.0
  O  O41  1  0.731  0.065  0.387  1.0
  O  O42  1  0.792  0.191  0.875  1.0
  O  O43  1  0.955  0.122  0.108  1.0
[/CIF]
.
The compound described by LiTiP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(25), one O(26), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(20), one O(27), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the third Li site, Li(3) is bonded to one O(15), one O(2), one O(23), one O(28), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(21), one O(3), and one O(4) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(24), one O(3), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. In the second Ti site, Ti(2) is bonded to one O(1), one O(13), one O(19), one O(27), one O(4), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. In the third Ti site, Ti(3) is bonded to one O(10), one O(16), one O(2), one O(20), one O(25), and one O(28) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra, and  an edgeedge with one Li(3)O5 square pyramid. In the fourth Ti site, Ti(4) is bonded to one O(15), one O(17), one O(21), one O(23), one O(26), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Li(4)O5 square pyramid,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 square pyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second P site, P(2) is bonded to one O(10), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third P site, P(3) is bonded to one O(11), one O(17), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(18), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(4)O5 square pyramids, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the seventh P site, P(7) is bonded to one O(19), one O(20), one O(22), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the eighth P site, P(8) is bonded to one O(22), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Ti(1), and one P(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Ti(2), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Ti(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(4), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(7) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(2), one Ti(3), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Li(4), one Ti(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(7) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(4), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(1), one Ti(3), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(3), and one P(8) atom. is represented by the CIF file [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.389
_cell_length_c   13.219
_cell_angle_alpha   78.665
_cell_angle_beta   78.290
_cell_angle_gamma   100.281
_symmetry_Int_Tables_number   1
_cell_volume   503.549
_cell_formula_units_Z   4
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
  Li  Li0  1  0.384  0.971  0.376  1.0
  Li  Li1  1  0.153  0.227  0.878  1.0
  Li  Li2  1  0.850  0.769  0.121  1.0
  Li  Li3  1  0.609  0.036  0.626  1.0
  Ti  Ti4  1  0.230  0.591  0.645  1.0
  Ti  Ti5  1  0.736  0.878  0.856  1.0
  Ti  Ti6  1  0.263  0.125  0.142  1.0
  Ti  Ti7  1  0.769  0.405  0.356  1.0
  P  P8  1  0.225  0.754  0.866  1.0
  P  P9  1  0.345  0.668  0.074  1.0
  P  P10  1  0.243  0.422  0.426  1.0
  P  P11  1  0.880  0.906  0.366  1.0
  P  P12  1  0.122  0.094  0.634  1.0
  P  P13  1  0.758  0.581  0.574  1.0
  P  P14  1  0.655  0.335  0.926  1.0
  P  P15  1  0.775  0.249  0.132  1.0
  O  O16  1  0.047  0.884  0.887  1.0
  O  O17  1  0.209  0.812  0.126  1.0
  O  O18  1  0.271  0.935  0.613  1.0
  O  O19  1  0.450  0.911  0.814  1.0
  O  O20  1  0.088  0.467  0.354  1.0
  O  O21  1  0.172  0.573  0.808  1.0
  O  O22  1  0.231  0.614  0.980  1.0
  O  O23  1  0.307  0.613  0.476  1.0
  O  O24  1  0.587  0.785  0.024  1.0
  O  O25  1  0.319  0.441  0.145  1.0
  O  O26  1  0.097  0.214  0.520  1.0
  O  O27  1  0.560  0.662  0.626  1.0
  O  O28  1  0.881  0.986  0.693  1.0
  O  O29  1  0.228  0.265  0.687  1.0
  O  O30  1  0.772  0.731  0.317  1.0
  O  O31  1  0.119  0.016  0.306  1.0
  O  O32  1  0.439  0.339  0.372  1.0
  O  O33  1  0.908  0.791  0.481  1.0
  O  O34  1  0.678  0.561  0.855  1.0
  O  O35  1  0.413  0.218  0.975  1.0
  O  O36  1  0.695  0.390  0.523  1.0
  O  O37  1  0.767  0.395  0.019  1.0
  O  O38  1  0.826  0.425  0.193  1.0
  O  O39  1  0.911  0.534  0.646  1.0
  O  O40  1  0.550  0.090  0.182  1.0
  O  O41  1  0.731  0.065  0.387  1.0
  O  O42  1  0.792  0.191  0.875  1.0
  O  O43  1  0.955  0.122  0.108  1.0
[/CIF]
.