The material structure described by Ba6Mg(P2O7)3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(7), two equivalent O(5), four equivalent O(2), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(4) atoms to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one P(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ba(3) and two equivalent P(1) atoms. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent P(2) atoms. In the fifth O site, O(1) is bonded in a single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the seventh O site, O(3) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba6Mg(P2O7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   9.521
_cell_length_c   9.917
_cell_angle_alpha   121.385
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.480
_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
  Ba  Ba0  1  0.500  0.394  0.371  1.0
  Ba  Ba1  1  0.500  1.000  0.663  1.0
  Ba  Ba2  1  0.500  0.606  0.976  1.0
  Ba  Ba3  1  0.000  0.298  0.003  1.0
  Ba  Ba4  1  0.000  0.702  0.705  1.0
  Ba  Ba5  1  0.000  1.000  0.271  1.0
  Mg  Mg6  1  0.500  1.000  0.321  1.0
  P  P7  1  0.220  0.666  0.327  1.0
  P  P8  1  0.780  0.666  0.327  1.0
  P  P9  1  0.220  0.334  0.661  1.0
  P  P10  1  0.780  0.334  0.661  1.0
  P  P11  1  0.280  1.000  0.988  1.0
  P  P12  1  0.720  1.000  0.988  1.0
  O  O13  1  0.303  0.515  0.183  1.0
  O  O14  1  0.255  0.670  0.482  1.0
  O  O15  1  0.266  0.831  0.342  1.0
  O  O16  1  0.697  0.515  0.183  1.0
  O  O17  1  0.745  0.670  0.482  1.0
  O  O18  1  0.734  0.831  0.342  1.0
  O  O19  1  0.255  0.330  0.812  1.0
  O  O20  1  0.266  0.169  0.511  1.0
  O  O21  1  0.303  0.484  0.667  1.0
  O  O22  1  0.745  0.330  0.812  1.0
  O  O23  1  0.734  0.169  0.511  1.0
  O  O24  1  0.697  0.484  0.667  1.0
  O  O25  1  0.225  0.841  0.982  1.0
  O  O26  1  0.225  0.159  0.140  1.0
  O  O27  1  0.207  0.000  0.841  1.0
  O  O28  1  0.775  0.841  0.982  1.0
  O  O29  1  0.775  0.159  0.140  1.0
  O  O30  1  0.793  0.000  0.841  1.0
  O  O31  1  0.000  0.368  0.652  1.0
  O  O32  1  0.000  0.632  0.284  1.0
  O  O33  1  0.500  0.000  0.953  1.0
[/CIF]
.
The material structure described by Ba6Mg(P2O7)3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(7), two equivalent O(5), four equivalent O(2), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(4) atoms to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), and one P(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ba(3) and two equivalent P(1) atoms. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent P(2) atoms. In the fifth O site, O(1) is bonded in a single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the seventh O site, O(3) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(4), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba6Mg(P2O7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.276
_cell_length_b   9.521
_cell_length_c   9.917
_cell_angle_alpha   121.385
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.480
_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
  Ba  Ba0  1  0.500  0.394  0.371  1.0
  Ba  Ba1  1  0.500  1.000  0.663  1.0
  Ba  Ba2  1  0.500  0.606  0.976  1.0
  Ba  Ba3  1  0.000  0.298  0.003  1.0
  Ba  Ba4  1  0.000  0.702  0.705  1.0
  Ba  Ba5  1  0.000  1.000  0.271  1.0
  Mg  Mg6  1  0.500  1.000  0.321  1.0
  P  P7  1  0.220  0.666  0.327  1.0
  P  P8  1  0.780  0.666  0.327  1.0
  P  P9  1  0.220  0.334  0.661  1.0
  P  P10  1  0.780  0.334  0.661  1.0
  P  P11  1  0.280  1.000  0.988  1.0
  P  P12  1  0.720  1.000  0.988  1.0
  O  O13  1  0.303  0.515  0.183  1.0
  O  O14  1  0.255  0.670  0.482  1.0
  O  O15  1  0.266  0.831  0.342  1.0
  O  O16  1  0.697  0.515  0.183  1.0
  O  O17  1  0.745  0.670  0.482  1.0
  O  O18  1  0.734  0.831  0.342  1.0
  O  O19  1  0.255  0.330  0.812  1.0
  O  O20  1  0.266  0.169  0.511  1.0
  O  O21  1  0.303  0.484  0.667  1.0
  O  O22  1  0.745  0.330  0.812  1.0
  O  O23  1  0.734  0.169  0.511  1.0
  O  O24  1  0.697  0.484  0.667  1.0
  O  O25  1  0.225  0.841  0.982  1.0
  O  O26  1  0.225  0.159  0.140  1.0
  O  O27  1  0.207  0.000  0.841  1.0
  O  O28  1  0.775  0.841  0.982  1.0
  O  O29  1  0.775  0.159  0.140  1.0
  O  O30  1  0.793  0.000  0.841  1.0
  O  O31  1  0.000  0.368  0.652  1.0
  O  O32  1  0.000  0.632  0.284  1.0
  O  O33  1  0.500  0.000  0.953  1.0
[/CIF]
.