The material described by MgB2(NH7)2NH3BH3 is Tetraauricupride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two MgB2(NH7)2 clusters and two NH3BH3 clusters. In one of the MgB2(NH7)2 clusters, Mg(1) is bonded in a 8-coordinate geometry to one N(3), one N(4), one H(1), one H(2), one H(27), one H(37), one H(39), and one H(6) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(31), and one H(37) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(27), one H(39), one H(40), and one H(6) atom. There are two inequivalent N sites. In the first N site, N(3) is bonded to one Mg(1), one H(10), one H(23), and one H(24) atom to form distorted corner-sharing NMgH3 tetrahedra. In the second N site, N(4) is bonded to one Mg(1), one H(15), one H(16), and one H(20) atom to form distorted corner-sharing NMgH3 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the third H site, H(6) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one N(4) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one N(3) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(27) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one B(1) atom. In the twelfth H site, H(37) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the thirteenth H site, H(39) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the fourteenth H site, H(40) is bonded in a single-bond geometry to one B(2) atom. In one of the MgB2(NH7)2 clusters, Mg(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one H(13), one H(19), one H(22), and one H(36) atom. There are two inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one H(22), one H(36), one H(8), and one H(9) atom. In the second B site, B(4) is bonded in a tetrahedral geometry to one H(13), one H(14), one H(19), and one H(38) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one H(3), one H(32), and one H(33) atom to form distorted corner-sharing NMgH3 tetrahedra. In the second N site, N(2) is bonded to one Mg(2), one H(28), one H(29), and one H(7) atom to form distorted corner-sharing NMgH3 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(7) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one B(3) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one B(3) atom. In the fifth H site, H(13) is bonded in a distorted single-bond geometry to one Mg(2) and one B(4) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one B(4) atom. In the seventh H site, H(19) is bonded in a distorted L-shaped geometry to one Mg(2) and one B(4) atom. In the eighth H site, H(22) is bonded in an L-shaped geometry to one Mg(2) and one B(3) atom. In the ninth H site, H(28) is bonded in a single-bond geometry to one N(2) atom. In the tenth H site, H(29) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(32) is bonded in a single-bond geometry to one N(1) atom. In the twelfth H site, H(33) is bonded in a single-bond geometry to one N(1) atom. In the thirteenth H site, H(36) is bonded in an L-shaped geometry to one Mg(2) and one B(3) atom. In the fourteenth H site, H(38) is bonded in a single-bond geometry to one B(4) atom. In each NH3BH3 cluster, B(5) is bonded in a tetrahedral geometry to one N(5), one H(11), one H(17), and one H(4) atom. N(5) is bonded in a tetrahedral geometry to one B(5), one H(12), one H(18), and one H(5) atom. There are six inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(5) atom. In the second H site, H(5) is bonded in a single-bond geometry to one N(5) atom. In the third H site, H(11) is bonded in a single-bond geometry to one B(5) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one B(5) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgB3H20N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   9.517
_cell_length_c   9.561
_cell_angle_alpha   89.996
_cell_angle_beta   89.997
_cell_angle_gamma   89.988
_symmetry_Int_Tables_number   1
_cell_volume   507.984
_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
  Mg  Mg0  1  0.566  0.502  0.008  1.0
  Mg  Mg1  1  0.563  0.998  0.493  1.0
  B  B2  1  0.348  0.351  0.870  1.0
  B  B3  1  0.361  0.651  0.153  1.0
  B  B4  1  0.314  0.154  0.350  1.0
  B  B5  1  0.343  0.850  0.631  1.0
  B  B6  1  0.882  0.980  0.001  1.0
  B  B7  1  0.898  0.482  0.500  1.0
  H  H8  1  0.564  0.337  0.847  1.0
  H  H9  1  0.311  0.330  0.996  1.0
  H  H10  1  0.824  0.226  0.571  1.0
  H  H11  1  0.762  0.080  0.039  1.0
  H  H12  1  0.209  0.103  0.958  1.0
  H  H13  1  0.318  0.683  0.030  1.0
  H  H14  1  0.788  0.768  0.397  1.0
  H  H15  1  0.376  0.268  0.305  1.0
  H  H16  1  0.111  0.122  0.314  1.0
  H  H17  1  0.801  0.388  0.231  1.0
  H  H18  1  0.842  0.877  0.073  1.0
  H  H19  1  0.198  0.046  0.121  1.0
  H  H20  1  0.561  0.839  0.650  1.0
  H  H21  1  0.239  0.755  0.690  1.0
  H  H22  1  0.724  0.640  0.780  1.0
  H  H23  1  0.959  0.582  0.862  1.0
  H  H24  1  0.847  0.954  0.877  1.0
  H  H25  1  0.268  0.937  0.994  1.0
  H  H26  1  0.302  0.843  0.504  1.0
  H  H27  1  0.823  0.725  0.918  1.0
  H  H28  1  0.783  0.586  0.465  1.0
  H  H29  1  0.318  0.157  0.480  1.0
  H  H30  1  0.773  0.268  0.108  1.0
  H  H31  1  0.985  0.386  0.098  1.0
  H  H32  1  0.852  0.383  0.425  1.0
  H  H33  1  0.281  0.432  0.506  1.0
  H  H34  1  0.286  0.530  0.173  1.0
  H  H35  1  0.798  0.883  0.270  1.0
  H  H36  1  0.986  0.894  0.400  1.0
  H  H37  1  0.220  0.547  0.382  1.0
  H  H38  1  0.233  0.269  0.799  1.0
  H  H39  1  0.712  0.153  0.711  1.0
  H  H40  1  0.950  0.086  0.638  1.0
  H  H41  1  0.862  0.454  0.623  1.0
  H  H42  1  0.230  0.598  0.547  1.0
  H  H43  1  0.455  0.065  0.303  1.0
  H  H44  1  0.290  0.473  0.842  1.0
  H  H45  1  0.276  0.964  0.675  1.0
  H  H46  1  0.579  0.652  0.172  1.0
  H  H47  1  0.265  0.733  0.232  1.0
  N  N48  1  0.787  0.130  0.616  1.0
  N  N49  1  0.811  0.873  0.377  1.0
  N  N50  1  0.808  0.373  0.124  1.0
  N  N51  1  0.794  0.626  0.878  1.0
  N  N52  1  0.159  0.019  0.020  1.0
  N  N53  1  0.177  0.517  0.483  1.0
[/CIF]
.
The material described by MgB2(NH7)2NH3BH3 is Tetraauricupride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two MgB2(NH7)2 clusters and two NH3BH3 clusters. In one of the MgB2(NH7)2 clusters, Mg(1) is bonded in a 8-coordinate geometry to one N(3), one N(4), one H(1), one H(2), one H(27), one H(37), one H(39), and one H(6) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(31), and one H(37) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(27), one H(39), one H(40), and one H(6) atom. There are two inequivalent N sites. In the first N site, N(3) is bonded to one Mg(1), one H(10), one H(23), and one H(24) atom to form distorted corner-sharing NMgH3 tetrahedra. In the second N site, N(4) is bonded to one Mg(1), one H(15), one H(16), and one H(20) atom to form distorted corner-sharing NMgH3 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the third H site, H(6) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one N(4) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one N(3) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(27) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one B(1) atom. In the twelfth H site, H(37) is bonded in a distorted single-bond geometry to one Mg(1) and one B(1) atom. In the thirteenth H site, H(39) is bonded in a distorted single-bond geometry to one Mg(1) and one B(2) atom. In the fourteenth H site, H(40) is bonded in a single-bond geometry to one B(2) atom. In one of the MgB2(NH7)2 clusters, Mg(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one H(13), one H(19), one H(22), and one H(36) atom. There are two inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one H(22), one H(36), one H(8), and one H(9) atom. In the second B site, B(4) is bonded in a tetrahedral geometry to one H(13), one H(14), one H(19), and one H(38) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one H(3), one H(32), and one H(33) atom to form distorted corner-sharing NMgH3 tetrahedra. In the second N site, N(2) is bonded to one Mg(2), one H(28), one H(29), and one H(7) atom to form distorted corner-sharing NMgH3 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(7) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one B(3) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one B(3) atom. In the fifth H site, H(13) is bonded in a distorted single-bond geometry to one Mg(2) and one B(4) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one B(4) atom. In the seventh H site, H(19) is bonded in a distorted L-shaped geometry to one Mg(2) and one B(4) atom. In the eighth H site, H(22) is bonded in an L-shaped geometry to one Mg(2) and one B(3) atom. In the ninth H site, H(28) is bonded in a single-bond geometry to one N(2) atom. In the tenth H site, H(29) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(32) is bonded in a single-bond geometry to one N(1) atom. In the twelfth H site, H(33) is bonded in a single-bond geometry to one N(1) atom. In the thirteenth H site, H(36) is bonded in an L-shaped geometry to one Mg(2) and one B(3) atom. In the fourteenth H site, H(38) is bonded in a single-bond geometry to one B(4) atom. In each NH3BH3 cluster, B(5) is bonded in a tetrahedral geometry to one N(5), one H(11), one H(17), and one H(4) atom. N(5) is bonded in a tetrahedral geometry to one B(5), one H(12), one H(18), and one H(5) atom. There are six inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one B(5) atom. In the second H site, H(5) is bonded in a single-bond geometry to one N(5) atom. In the third H site, H(11) is bonded in a single-bond geometry to one B(5) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one B(5) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgB3H20N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   9.517
_cell_length_c   9.561
_cell_angle_alpha   89.996
_cell_angle_beta   89.997
_cell_angle_gamma   89.988
_symmetry_Int_Tables_number   1
_cell_volume   507.984
_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
  Mg  Mg0  1  0.566  0.502  0.008  1.0
  Mg  Mg1  1  0.563  0.998  0.493  1.0
  B  B2  1  0.348  0.351  0.870  1.0
  B  B3  1  0.361  0.651  0.153  1.0
  B  B4  1  0.314  0.154  0.350  1.0
  B  B5  1  0.343  0.850  0.631  1.0
  B  B6  1  0.882  0.980  0.001  1.0
  B  B7  1  0.898  0.482  0.500  1.0
  H  H8  1  0.564  0.337  0.847  1.0
  H  H9  1  0.311  0.330  0.996  1.0
  H  H10  1  0.824  0.226  0.571  1.0
  H  H11  1  0.762  0.080  0.039  1.0
  H  H12  1  0.209  0.103  0.958  1.0
  H  H13  1  0.318  0.683  0.030  1.0
  H  H14  1  0.788  0.768  0.397  1.0
  H  H15  1  0.376  0.268  0.305  1.0
  H  H16  1  0.111  0.122  0.314  1.0
  H  H17  1  0.801  0.388  0.231  1.0
  H  H18  1  0.842  0.877  0.073  1.0
  H  H19  1  0.198  0.046  0.121  1.0
  H  H20  1  0.561  0.839  0.650  1.0
  H  H21  1  0.239  0.755  0.690  1.0
  H  H22  1  0.724  0.640  0.780  1.0
  H  H23  1  0.959  0.582  0.862  1.0
  H  H24  1  0.847  0.954  0.877  1.0
  H  H25  1  0.268  0.937  0.994  1.0
  H  H26  1  0.302  0.843  0.504  1.0
  H  H27  1  0.823  0.725  0.918  1.0
  H  H28  1  0.783  0.586  0.465  1.0
  H  H29  1  0.318  0.157  0.480  1.0
  H  H30  1  0.773  0.268  0.108  1.0
  H  H31  1  0.985  0.386  0.098  1.0
  H  H32  1  0.852  0.383  0.425  1.0
  H  H33  1  0.281  0.432  0.506  1.0
  H  H34  1  0.286  0.530  0.173  1.0
  H  H35  1  0.798  0.883  0.270  1.0
  H  H36  1  0.986  0.894  0.400  1.0
  H  H37  1  0.220  0.547  0.382  1.0
  H  H38  1  0.233  0.269  0.799  1.0
  H  H39  1  0.712  0.153  0.711  1.0
  H  H40  1  0.950  0.086  0.638  1.0
  H  H41  1  0.862  0.454  0.623  1.0
  H  H42  1  0.230  0.598  0.547  1.0
  H  H43  1  0.455  0.065  0.303  1.0
  H  H44  1  0.290  0.473  0.842  1.0
  H  H45  1  0.276  0.964  0.675  1.0
  H  H46  1  0.579  0.652  0.172  1.0
  H  H47  1  0.265  0.733  0.232  1.0
  N  N48  1  0.787  0.130  0.616  1.0
  N  N49  1  0.811  0.873  0.377  1.0
  N  N50  1  0.808  0.373  0.124  1.0
  N  N51  1  0.794  0.626  0.878  1.0
  N  N52  1  0.159  0.019  0.020  1.0
  N  N53  1  0.177  0.517  0.483  1.0
[/CIF]
.