The crystal structure described by Li2CrPHO5 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. In the fourth Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two O(1,1); two O(2,2); and two O(3,3) atoms. In the third Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   5.622
_cell_length_c   7.273
_cell_angle_alpha   74.657
_cell_angle_beta   71.437
_cell_angle_gamma   89.036
_symmetry_Int_Tables_number   1
_cell_volume   206.807
_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
  Cr  Cr0  1  1.000  1.000  1.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  H  H2  1  0.109  0.293  0.634  1.0
  H  H3  1  0.891  0.707  0.366  1.0
  Li  Li4  1  0.102  0.468  0.193  1.0
  Li  Li5  1  0.898  0.532  0.807  1.0
  Li  Li6  1  0.435  0.787  0.183  1.0
  Li  Li7  1  0.565  0.212  0.817  1.0
  O  O8  1  0.046  0.810  0.273  1.0
  O  O9  1  0.954  0.190  0.727  1.0
  O  O10  1  0.215  0.743  0.625  1.0
  O  O11  1  0.785  0.257  0.375  1.0
  O  O12  1  0.335  0.340  0.348  1.0
  O  O13  1  0.665  0.660  0.652  1.0
  O  O14  1  0.271  0.429  0.921  1.0
  O  O15  1  0.729  0.571  0.079  1.0
  O  O16  1  0.363  0.891  0.878  1.0
  O  O17  1  0.637  0.109  0.122  1.0
  P  P18  1  0.383  0.683  0.765  1.0
  P  P19  1  0.617  0.317  0.235  1.0
[/CIF]
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The crystal structure described by Li2CrPHO5 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. In the fourth Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two O(1,1); two O(2,2); and two O(3,3) atoms. In the third Cr site, Cr(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Cr(1), one Cr(2), and one H(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Cr(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), one Cr(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Cr(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   5.622
_cell_length_c   7.273
_cell_angle_alpha   74.657
_cell_angle_beta   71.437
_cell_angle_gamma   89.036
_symmetry_Int_Tables_number   1
_cell_volume   206.807
_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
  Cr  Cr0  1  1.000  1.000  1.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  H  H2  1  0.109  0.293  0.634  1.0
  H  H3  1  0.891  0.707  0.366  1.0
  Li  Li4  1  0.102  0.468  0.193  1.0
  Li  Li5  1  0.898  0.532  0.807  1.0
  Li  Li6  1  0.435  0.787  0.183  1.0
  Li  Li7  1  0.565  0.212  0.817  1.0
  O  O8  1  0.046  0.810  0.273  1.0
  O  O9  1  0.954  0.190  0.727  1.0
  O  O10  1  0.215  0.743  0.625  1.0
  O  O11  1  0.785  0.257  0.375  1.0
  O  O12  1  0.335  0.340  0.348  1.0
  O  O13  1  0.665  0.660  0.652  1.0
  O  O14  1  0.271  0.429  0.921  1.0
  O  O15  1  0.729  0.571  0.079  1.0
  O  O16  1  0.363  0.891  0.878  1.0
  O  O17  1  0.637  0.109  0.122  1.0
  P  P18  1  0.383  0.683  0.765  1.0
  P  P19  1  0.617  0.317  0.235  1.0
[/CIF]
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