The material described by NbMn3(PO4)4 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Mn site, Mn(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Nb(1)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Nb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-63°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Nb(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Nb(1), one Mn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Nb(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   10.215
_cell_length_c   6.073
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   315.144
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.021  0.731  0.750  1.0
  Mn  Mn1  1  0.463  0.219  0.750  1.0
  Mn  Mn2  1  0.546  0.772  0.250  1.0
  Nb  Nb3  1  0.966  0.280  0.250  1.0
  P  P4  1  0.080  0.605  0.250  1.0
  P  P5  1  0.388  0.098  0.250  1.0
  P  P6  1  0.596  0.901  0.750  1.0
  P  P7  1  0.937  0.406  0.750  1.0
  O  O8  1  0.138  0.446  0.250  1.0
  O  O9  1  0.220  0.664  0.048  1.0
  O  O10  1  0.220  0.664  0.452  1.0
  O  O11  1  0.231  0.384  0.750  1.0
  O  O12  1  0.302  0.877  0.750  1.0
  O  O13  1  0.235  0.171  0.057  1.0
  O  O14  1  0.235  0.171  0.443  1.0
  O  O15  1  0.362  0.954  0.250  1.0
  O  O16  1  0.661  0.048  0.750  1.0
  O  O17  1  0.743  0.828  0.554  1.0
  O  O18  1  0.743  0.828  0.946  1.0
  O  O19  1  0.679  0.146  0.250  1.0
  O  O20  1  0.783  0.611  0.250  1.0
  O  O21  1  0.806  0.326  0.546  1.0
  O  O22  1  0.806  0.326  0.954  1.0
  O  O23  1  0.839  0.544  0.750  1.0
[/CIF]
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The material described by NbMn3(PO4)4 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Mn site, Mn(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Nb(1)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Nb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-63°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Nb(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Nb(1), one Mn(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Nb(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   10.215
_cell_length_c   6.073
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   315.144
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.021  0.731  0.750  1.0
  Mn  Mn1  1  0.463  0.219  0.750  1.0
  Mn  Mn2  1  0.546  0.772  0.250  1.0
  Nb  Nb3  1  0.966  0.280  0.250  1.0
  P  P4  1  0.080  0.605  0.250  1.0
  P  P5  1  0.388  0.098  0.250  1.0
  P  P6  1  0.596  0.901  0.750  1.0
  P  P7  1  0.937  0.406  0.750  1.0
  O  O8  1  0.138  0.446  0.250  1.0
  O  O9  1  0.220  0.664  0.048  1.0
  O  O10  1  0.220  0.664  0.452  1.0
  O  O11  1  0.231  0.384  0.750  1.0
  O  O12  1  0.302  0.877  0.750  1.0
  O  O13  1  0.235  0.171  0.057  1.0
  O  O14  1  0.235  0.171  0.443  1.0
  O  O15  1  0.362  0.954  0.250  1.0
  O  O16  1  0.661  0.048  0.750  1.0
  O  O17  1  0.743  0.828  0.554  1.0
  O  O18  1  0.743  0.828  0.946  1.0
  O  O19  1  0.679  0.146  0.250  1.0
  O  O20  1  0.783  0.611  0.250  1.0
  O  O21  1  0.806  0.326  0.546  1.0
  O  O22  1  0.806  0.326  0.954  1.0
  O  O23  1  0.839  0.544  0.750  1.0
[/CIF]
.