data_2002736
_chemical_name_systematic
;
Tetraneodymium manganese tris(silicate) oxide
;
_chemical_formula_structural       'Nd4 Mn (Si O4)3 O'
_chemical_formula_sum              'Mn Nd4 O13 Si3'
_publ_section_title
;
Ueber einen Lanthanoid-Mangan-Apatit: Nd4 Mn (Si O4)3 O
;
loop_
_publ_author_name
  'Kluever, E'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                61
_journal_page_last                 65
_cell_length_a                     9.4986(9)
_cell_length_b                     9.4986(9)
_cell_length_c                     6.9436(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       542.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Mn2+   2.000
  Si4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Nd1   Nd3+   6 h 0.229320(5) -0.011530(5) 0.25 1.  0 d
  Nd2   Nd3+   4 f 0.3333 0.6667 -0.00361(2) 0.5  0 d
  Mn1   Mn2+   4 f 0.3333 0.6667 -0.00361(2) 0.5  0 d
  Si1   Si4+   6 h 0.40390(3) 0.37570(3) 0.25 1.  0 d
  O1    O2-    2 a 0. 0. 0.25 1.  0 d
  O2    O2-   12 i 0.59707(9) 0.46697(10) 0.21307(13) 0.5  0 d
  O3    O2-    6 h 0.32972(8) 0.49600(8) 0.25 1.  0 d
  O4    O2-   12 i 0.37023(11) 0.26755(11) 0.0582(2) 0.5  0 d
  O5    O2-   12 i 0.3068(2) 0.24266(11) 0.0817(2) 0.5  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Nd1   0.01105(1) 0.00455(1) 0. 0.00888(1) 0. 0.01036(2)
  Nd2   0.00628(2) 0.00314(1) 0. 0.00628(2) 0. 0.01472(4)
  Mn1   0.00628(2) 0.00314(1) 0. 0.00628(2) 0. 0.01472(4)
  Si1   0.00926(7) 0.00364(5) 0. 0.00657(7) 0. 0.01224(10)
  O1    0.0107(3) 0.0053(2) 0. 0.0107(3) 0. 0.111(2)
  O2    0.0115(2) 0.0048(2) 0.0041(3) 0.0155(3) 0.0068(3) 0.0136(7)
  O3    0.0263(2) 0.01885(15) 0. 0.0204(2) 0. 0.0218(4)
  O4    0.0204(3) 0.0135(2) 0.0002(3) 0.0224(3) -0.0012(3) 0.0097(4)
  O5    0.0454(5) 0.0109(3) -0.0163(4) 0.0105(3) -0.0013(3) 0.0114(4)
_refine_ls_R_factor_all            0.0632