The material structure described by LiCa2Mn2Si5HO15 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(15), and one O(3) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(13), one O(14), and two equivalent O(2) atoms to form CaO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(12), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(13), one O(4), one O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(14), one O(2), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-62°. In the third Si site, Si(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the fourth Si site, Si(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-63°. In the fifth Si site, Si(5) is bonded to one O(12), one O(13), one O(14), and one O(15) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-59°. H(1) is bonded in a linear geometry to one O(1) and one O(11) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Si(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Mn(1), one Mn(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(2), one Mn(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Si(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(2), and one Si(3) atom. In the eighth O site, O(8) is bonded to one Ca(2), two equivalent Mn(1), and one Si(3) atom to form distorted edge-sharing OCaMn2Si tetrahedra. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(2), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Si(4), and one H(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ca(2), one Si(4), and one Si(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Mn(2), and one Si(5) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Si(1), and one Si(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa2Mn2Si5HO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   7.681
_cell_length_c   11.739
_cell_angle_alpha   106.098
_cell_angle_beta   91.980
_cell_angle_gamma   94.578
_symmetry_Int_Tables_number   1
_cell_volume   588.809
_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
  Li  Li0  1  0.678  0.359  0.890  1.0
  Li  Li1  1  0.322  0.641  0.110  1.0
  Ca  Ca2  1  0.860  0.190  0.060  1.0
  Ca  Ca3  1  0.140  0.810  0.940  1.0
  Ca  Ca4  1  0.716  0.765  0.477  1.0
  Ca  Ca5  1  0.284  0.235  0.523  1.0
  Mn  Mn6  1  0.940  0.407  0.353  1.0
  Mn  Mn7  1  0.060  0.593  0.647  1.0
  Mn  Mn8  1  0.820  0.957  0.764  1.0
  Mn  Mn9  1  0.180  0.043  0.236  1.0
  Si  Si10  1  0.650  0.719  0.949  1.0
  Si  Si11  1  0.350  0.281  0.051  1.0
  Si  Si12  1  0.576  0.536  0.679  1.0
  Si  Si13  1  0.424  0.464  0.321  1.0
  Si  Si14  1  0.784  0.193  0.550  1.0
  Si  Si15  1  0.216  0.807  0.450  1.0
  Si  Si16  1  0.704  0.002  0.282  1.0
  Si  Si17  1  0.296  0.998  0.718  1.0
  Si  Si18  1  0.892  0.657  0.154  1.0
  Si  Si19  1  0.108  0.343  0.846  1.0
  H  H20  1  0.516  0.080  0.879  1.0
  H  H21  1  0.484  0.920  0.121  1.0
  O  O22  1  0.453  0.785  0.011  1.0
  O  O23  1  0.547  0.215  0.989  1.0
  O  O24  1  0.806  0.878  0.934  1.0
  O  O25  1  0.194  0.122  0.066  1.0
  O  O26  1  0.589  0.558  0.824  1.0
  O  O27  1  0.411  0.442  0.176  1.0
  O  O28  1  0.746  0.674  0.652  1.0
  O  O29  1  0.254  0.326  0.348  1.0
  O  O30  1  0.640  0.456  0.374  1.0
  O  O31  1  0.360  0.544  0.626  1.0
  O  O32  1  0.618  0.318  0.621  1.0
  O  O33  1  0.382  0.682  0.379  1.0
  O  O34  1  0.838  0.039  0.610  1.0
  O  O35  1  0.162  0.961  0.390  1.0
  O  O36  1  0.964  0.323  0.526  1.0
  O  O37  1  0.036  0.677  0.474  1.0
  O  O38  1  0.663  0.069  0.423  1.0
  O  O39  1  0.337  0.931  0.577  1.0
  O  O40  1  0.877  0.124  0.243  1.0
  O  O41  1  0.123  0.876  0.757  1.0
  O  O42  1  0.504  0.997  0.790  1.0
  O  O43  1  0.496  0.003  0.210  1.0
  O  O44  1  0.762  0.791  0.256  1.0
  O  O45  1  0.238  0.209  0.744  1.0
  O  O46  1  0.933  0.478  0.191  1.0
  O  O47  1  0.067  0.522  0.809  1.0
  O  O48  1  0.911  0.230  0.870  1.0
  O  O49  1  0.089  0.770  0.130  1.0
  O  O50  1  0.755  0.598  0.027  1.0
  O  O51  1  0.245  0.402  0.973  1.0
[/CIF]
.
The material structure described by LiCa2Mn2Si5HO15 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(15), and one O(3) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(13), one O(14), and two equivalent O(2) atoms to form CaO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(5)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(12), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(13), one O(4), one O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(14), one O(2), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-62°. In the third Si site, Si(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the fourth Si site, Si(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-63°. In the fifth Si site, Si(5) is bonded to one O(12), one O(13), one O(14), and one O(15) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-59°. H(1) is bonded in a linear geometry to one O(1) and one O(11) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Si(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Mn(1), one Mn(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(2), one Mn(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Si(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(2), and one Si(3) atom. In the eighth O site, O(8) is bonded to one Ca(2), two equivalent Mn(1), and one Si(3) atom to form distorted edge-sharing OCaMn2Si tetrahedra. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ca(2), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Si(4), and one H(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ca(2), one Si(4), and one Si(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Si(5) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Mn(2), and one Si(5) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Si(1), and one Si(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa2Mn2Si5HO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   7.681
_cell_length_c   11.739
_cell_angle_alpha   106.098
_cell_angle_beta   91.980
_cell_angle_gamma   94.578
_symmetry_Int_Tables_number   1
_cell_volume   588.809
_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
  Li  Li0  1  0.678  0.359  0.890  1.0
  Li  Li1  1  0.322  0.641  0.110  1.0
  Ca  Ca2  1  0.860  0.190  0.060  1.0
  Ca  Ca3  1  0.140  0.810  0.940  1.0
  Ca  Ca4  1  0.716  0.765  0.477  1.0
  Ca  Ca5  1  0.284  0.235  0.523  1.0
  Mn  Mn6  1  0.940  0.407  0.353  1.0
  Mn  Mn7  1  0.060  0.593  0.647  1.0
  Mn  Mn8  1  0.820  0.957  0.764  1.0
  Mn  Mn9  1  0.180  0.043  0.236  1.0
  Si  Si10  1  0.650  0.719  0.949  1.0
  Si  Si11  1  0.350  0.281  0.051  1.0
  Si  Si12  1  0.576  0.536  0.679  1.0
  Si  Si13  1  0.424  0.464  0.321  1.0
  Si  Si14  1  0.784  0.193  0.550  1.0
  Si  Si15  1  0.216  0.807  0.450  1.0
  Si  Si16  1  0.704  0.002  0.282  1.0
  Si  Si17  1  0.296  0.998  0.718  1.0
  Si  Si18  1  0.892  0.657  0.154  1.0
  Si  Si19  1  0.108  0.343  0.846  1.0
  H  H20  1  0.516  0.080  0.879  1.0
  H  H21  1  0.484  0.920  0.121  1.0
  O  O22  1  0.453  0.785  0.011  1.0
  O  O23  1  0.547  0.215  0.989  1.0
  O  O24  1  0.806  0.878  0.934  1.0
  O  O25  1  0.194  0.122  0.066  1.0
  O  O26  1  0.589  0.558  0.824  1.0
  O  O27  1  0.411  0.442  0.176  1.0
  O  O28  1  0.746  0.674  0.652  1.0
  O  O29  1  0.254  0.326  0.348  1.0
  O  O30  1  0.640  0.456  0.374  1.0
  O  O31  1  0.360  0.544  0.626  1.0
  O  O32  1  0.618  0.318  0.621  1.0
  O  O33  1  0.382  0.682  0.379  1.0
  O  O34  1  0.838  0.039  0.610  1.0
  O  O35  1  0.162  0.961  0.390  1.0
  O  O36  1  0.964  0.323  0.526  1.0
  O  O37  1  0.036  0.677  0.474  1.0
  O  O38  1  0.663  0.069  0.423  1.0
  O  O39  1  0.337  0.931  0.577  1.0
  O  O40  1  0.877  0.124  0.243  1.0
  O  O41  1  0.123  0.876  0.757  1.0
  O  O42  1  0.504  0.997  0.790  1.0
  O  O43  1  0.496  0.003  0.210  1.0
  O  O44  1  0.762  0.791  0.256  1.0
  O  O45  1  0.238  0.209  0.744  1.0
  O  O46  1  0.933  0.478  0.191  1.0
  O  O47  1  0.067  0.522  0.809  1.0
  O  O48  1  0.911  0.230  0.870  1.0
  O  O49  1  0.089  0.770  0.130  1.0
  O  O50  1  0.755  0.598  0.027  1.0
  O  O51  1  0.245  0.402  0.973  1.0
[/CIF]
.