#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007492
loop_
_publ_author_name
' Laurent Boyer'
' Jean-Michel Savariault'
' Joëlle Carpena'
' Jean-Louis Lacout'
_publ_section_title
;
Neodymium-Substituted Britholite Compound
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1057
_journal_page_last               1059
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'Ca9.1 F1.5 Nd0.9 O24.25 P5.1 Si0.9'
_chemical_formula_moiety
'(Ca9.02, Nd0.98)[(PO4)5.1,(SiO4)0.9]F1.53 O0.27'
_chemical_formula_structural
'(Ca9.02, Nd0.98)((PO4)5.1,(SiO4)0.9)F1.53 O0.27'
_chemical_formula_sum            'Ca9 F1.5 Nd O24.25 P5 Si'
_chemical_formula_weight         1104.40
_chemical_name_common            britholite
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.3938(8)
_cell_length_b                   9.3938(8)
_cell_length_c                   6.9013(5)
_cell_measurement_temperature    293(2)
_cell_volume                     527.40(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.47
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_obs          .0346
_refine_ls_wR_factor_obs         .0924
_cod_database_code               2007492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
P .39748(7) .36879(7) .2500 .00679(10) Uani d SP .85 . P
Si .39748(7) .36879(7) .2500 .00679(10) Uani d SP .15 . Si
Ca1 .3333 .6667 .00051(7) .01174(10) Uani d SP .96 . Ca
Nd1 .3333 .6667 .00051(7) .01174(10) Uani d SP .04 . Nd
Ca2 .23845(4) .99067(4) .2500 .01068(9) Uani d SP .86 . Ca
Nd2 .23845(4) .99067(4) .2500 .01068(9) Uani d SP .14 . Nd
F .0000 .0000 .2500 .017(6) Uani d SP .77 . F
O4 .0000 .0000 .298(4) .017(16) Uani d SP .07 . O
O1 .3249(2) .4845(2) .2500 .0127(3) Uani d S 1 . O
O2 .5878(2) .4667(2) .2500 .0149(3) Uani d S 1 . O
O3 .3413(2) .2561(2) .0701(2) .0176(2) Uani d . 1 . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P O1 . 1.545(2) yes
P O3 . 1.5436(13) yes
P O3 8_556 1.5436(13) yes
P O2 . 1.549(2) yes
P Nd2 1_545 3.0890(7) ?
P Ca2 1_545 3.0890(7) ?
P Ca1 2_665 3.2150(6) ?
P Nd1 2_665 3.2150(6) ?
P Ca1 7_665 3.2150(6) ?
P Nd1 7_665 3.2150(6) ?
P Ca2 3_665 3.2314(7) ?
P Nd2 3_665 3.2314(7) ?
Si O1 . 1.545(2) ?
Si O3 . 1.5436(13) ?
Si O3 8_556 1.5436(13) ?
Si O2 . 1.549(2) ?
Si Nd2 1_545 3.0890(7) ?
Si Ca2 1_545 3.0890(7) ?
Si Ca1 2_665 3.2150(6) ?
Si Nd1 2_665 3.2150(6) ?
Si Ca1 7_665 3.2150(6) ?
Si Nd1 7_665 3.2150(6) ?
Si Nd2 3_665 3.2314(7) ?
Si Ca2 3_665 3.2314(7) ?
Ca1 O1 4_565 2.4007(13) ?
Ca1 O1 3_665 2.4007(13) ?
Ca1 O1 . 2.4007(13) yes
Ca1 O2 10 2.4565(14) yes
Ca1 O2 9_565 2.4565(14) ?
Ca1 O2 7_665 2.4566(14) ?
Ca1 O3 9_565 2.808(2) yes
Ca1 O3 10 2.808(2) ?
Ca1 O3 7_665 2.808(2) ?
Ca1 P 9_565 3.2150(6) ?
Ca1 Si 9_565 3.2150(6) ?
Ca1 P 10 3.2150(6) ?
Nd1 O1 4_565 2.4007(13) ?
Nd1 O1 3_665 2.4007(13) ?
Nd1 O1 . 2.4007(13) ?
Nd1 O2 10 2.4565(14) ?
Nd1 O2 9_565 2.4565(14) ?
Nd1 O2 7_665 2.4566(14) ?
Nd1 O3 9_565 2.808(2) ?
Nd1 O3 10 2.808(2) ?
Nd1 O3 7_665 2.808(2) ?
Nd1 Si 9_565 3.2150(6) ?
Nd1 P 9_565 3.2150(6) ?
Nd1 Si 10 3.2150(6) ?
Ca2 F 1_565 2.2851(4) yes
Ca2 O4 8_566 2.309(4) yes
Ca2 O4 1_565 2.309(3) ?
Ca2 O3 9_565 2.3521(13) yes
Ca2 O3 5_565 2.3521(13) ?
Ca2 O2 3_665 2.404(2) yes
Ca2 O3 8_566 2.5067(14) yes
Ca2 O3 1_565 2.5067(14) ?
Ca2 O1 4_565 2.672(2) yes
Ca2 Si 1_565 3.0890(7) ?
Ca2 P 1_565 3.0890(7) ?
Ca2 P 4_565 3.2314(7) ?
Nd2 F 1_565 2.2851(4) ?
Nd2 O4 8_566 2.31(4) ?
Nd2 O4 1_565 2.31(3) ?
Nd2 O3 9_565 2.3521(13) ?
Nd2 O3 5_565 2.3521(13) ?
Nd2 O2 3_665 2.404(2) ?
Nd2 O3 8_566 2.5067(14) ?
Nd2 O3 1_565 2.5067(14) ?
Nd2 O1 4_565 2.672(2) ?
Nd2 Si 1_565 3.0890(7) ?
Nd2 P 1_565 3.0890(7) ?
Nd2 P 4_565 3.2314(7) ?
F O4 8_556 .3(3) ?
F Nd2 4_455 2.2851(4) ?
F Ca2 4_455 2.2851(4) ?
F Ca2 3_665 2.2851(4) ?
F Nd2 3_665 2.2851(4) ?
F Ca2 1_545 2.2851(4) ?
F Nd2 1_545 2.2851(4) ?
O4 O4 8_556 .7(5) ?
O4 Nd2 4_455 2.31(4) ?
O4 Ca2 4_455 2.31(4) ?
O4 Ca2 3_665 2.31(4) ?
O4 Nd2 3_665 2.31(4) ?
O4 Ca2 1_545 2.31(4) ?
O4 Nd2 1_545 2.31(4) ?
O1 Nd1 8_556 2.4007(13) ?
O1 Ca1 8_556 2.4007(13) ?
O1 Nd2 3_665 2.672(2) ?
O1 Ca2 3_665 2.672(2) ?
O2 Nd2 4_565 2.404(2) ?
O2 Ca2 4_565 2.404(2) ?
O2 Ca1 7_665 2.4566(14) ?
O2 Nd1 7_665 2.4566(14) ?
O2 Nd1 2_665 2.4566(14) ?
O2 Ca1 2_665 2.4566(14) ?
O3 Nd2 10_655 2.3522(13) ?
O3 Ca2 10_655 2.3522(13) ?
O3 Nd2 1_545 2.5067(14) ?
O3 Ca2 1_545 2.5067(14) ?
O3 Ca1 7_665 2.809(2) ?
O3 Nd1 7_665 2.809(2) ?
