The compound described by BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(4), three equivalent O(1), one F(2), and two equivalent F(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra and corners with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to one Ba(1), one Mn(1), and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_BaMnP(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.016
_cell_length_b   5.265
_cell_length_c   8.047
_cell_angle_alpha   63.880
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.184
_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
  Ba  Ba0  1  0.703  0.852  0.690  1.0
  Ba  Ba1  1  0.203  0.148  0.810  1.0
  Ba  Ba2  1  0.297  0.148  0.310  1.0
  Ba  Ba3  1  0.797  0.852  0.190  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.890  0.370  0.697  1.0
  P  P9  1  0.390  0.630  0.803  1.0
  P  P10  1  0.110  0.630  0.303  1.0
  P  P11  1  0.610  0.370  0.197  1.0
  O  O12  1  0.787  0.277  0.797  1.0
  O  O13  1  0.287  0.723  0.703  1.0
  O  O14  1  0.213  0.723  0.203  1.0
  O  O15  1  0.713  0.277  0.297  1.0
  O  O16  1  0.905  0.212  0.574  1.0
  O  O17  1  0.405  0.788  0.926  1.0
  O  O18  1  0.095  0.788  0.426  1.0
  O  O19  1  0.595  0.212  0.074  1.0
  O  O20  1  0.981  0.310  0.837  1.0
  O  O21  1  0.481  0.690  0.663  1.0
  O  O22  1  0.019  0.690  0.163  1.0
  O  O23  1  0.519  0.310  0.337  1.0
  O  O24  1  0.886  0.696  0.562  1.0
  O  O25  1  0.386  0.304  0.938  1.0
  O  O26  1  0.114  0.304  0.438  1.0
  O  O27  1  0.614  0.696  0.062  1.0
  F  F28  1  0.865  0.662  0.947  1.0
  F  F29  1  0.365  0.338  0.553  1.0
  F  F30  1  0.135  0.338  0.053  1.0
  F  F31  1  0.635  0.662  0.447  1.0
  F  F32  1  0.062  0.832  0.764  1.0
  F  F33  1  0.562  0.168  0.736  1.0
  F  F34  1  0.938  0.168  0.236  1.0
  F  F35  1  0.438  0.832  0.264  1.0
[/CIF]
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The compound described by BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(4), three equivalent O(1), one F(2), and two equivalent F(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra and corners with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to one Ba(1), one Mn(1), and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_BaMnP(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.016
_cell_length_b   5.265
_cell_length_c   8.047
_cell_angle_alpha   63.880
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.184
_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
  Ba  Ba0  1  0.703  0.852  0.690  1.0
  Ba  Ba1  1  0.203  0.148  0.810  1.0
  Ba  Ba2  1  0.297  0.148  0.310  1.0
  Ba  Ba3  1  0.797  0.852  0.190  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.890  0.370  0.697  1.0
  P  P9  1  0.390  0.630  0.803  1.0
  P  P10  1  0.110  0.630  0.303  1.0
  P  P11  1  0.610  0.370  0.197  1.0
  O  O12  1  0.787  0.277  0.797  1.0
  O  O13  1  0.287  0.723  0.703  1.0
  O  O14  1  0.213  0.723  0.203  1.0
  O  O15  1  0.713  0.277  0.297  1.0
  O  O16  1  0.905  0.212  0.574  1.0
  O  O17  1  0.405  0.788  0.926  1.0
  O  O18  1  0.095  0.788  0.426  1.0
  O  O19  1  0.595  0.212  0.074  1.0
  O  O20  1  0.981  0.310  0.837  1.0
  O  O21  1  0.481  0.690  0.663  1.0
  O  O22  1  0.019  0.690  0.163  1.0
  O  O23  1  0.519  0.310  0.337  1.0
  O  O24  1  0.886  0.696  0.562  1.0
  O  O25  1  0.386  0.304  0.938  1.0
  O  O26  1  0.114  0.304  0.438  1.0
  O  O27  1  0.614  0.696  0.062  1.0
  F  F28  1  0.865  0.662  0.947  1.0
  F  F29  1  0.365  0.338  0.553  1.0
  F  F30  1  0.135  0.338  0.053  1.0
  F  F31  1  0.635  0.662  0.447  1.0
  F  F32  1  0.062  0.832  0.764  1.0
  F  F33  1  0.562  0.168  0.736  1.0
  F  F34  1  0.938  0.168  0.236  1.0
  F  F35  1  0.438  0.832  0.264  1.0
[/CIF]
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