#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/27/2102762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102762
loop_
_publ_author_name
'Wu, Hui'
'Hartman, Michael R.'
'Udovic, Terrence J.'
'Rush, John J.'
'Zhou, Wei'
'Bowman Jr, Robert C.'
'Vajo, John J.'
_publ_section_title
;
 Structure of the novel ternary hydrides Li₄Tt₂D (Tt
 = Si and Ge)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768106046465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'D0.46 Li2 Si'
_chemical_formula_weight         42.90
_chemical_name_systematic        ' ?'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.9099(7)
_cell_length_b                   3.76253(16)
_cell_length_c                   4.1754(2)
_cell_volume                     187.105(16)
_cod_data_source_file            ws5053.cif
_cod_data_source_block           LSD_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (87
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (211 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (87
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (211 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        187.106(13)
_cod_database_code               2102762
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z
-4 +x,+y,-z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z
104 -x+1/2,-y+1/2,+z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z
-103 -x+1/2,+y+1/2,-z
-104 +x+1/2,+y+1/2,-z
loop_
_atom_site_type_symbol
_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_occupancy
Si Si1 -0.6880(3) 0.0 0.0 0.01295 Uani 1.0
Li Li1 -0.1693(5) 0.0 0.5 0.01901 Uani 1.0
Li Li2 0.5 0.0 0.5 0.01901 Uani 1.0
D D1 0.5 0.5 0.5 0.0205 Uani 0.927(16)
Li Li3 0.0 0.0 0.0 0.01901 Uani 1.0
loop_
_atom_type_symbol
Si
Li
D
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 Si1 Si1 102_345 102_355 103.8(3) n
Si1 Si1 Li1 102_345 2_454 67.06(10) n
Si1 Si1 Li1 102_345 2_455 67.06(10) n
Si1 Si1 Li1 102_345 101_444 61.57(9) n
Si1 Si1 Li1 102_345 101_445 61.57(9) n
Si1 Si1 Li1 102_345 101_454 125.02(15) n
Si1 Si1 Li1 102_345 101_455 125.02(15) n
Si1 Si1 Li1 102_355 2_454 67.06(10) n
Si1 Si1 Li1 102_355 2_455 67.06(10) n
Si1 Si1 Li1 102_355 101_444 125.02(15) n
Si1 Si1 Li1 102_355 101_445 125.02(15) n
Si1 Si1 Li1 102_355 101_454 61.57(9) n
Si1 Si1 Li1 102_355 101_455 61.57(9) n
Li1 Si1 Li1 2_454 2_455 101.7(2) n
Li1 Si1 Li1 2_454 101_444 58.38(16) n
Li1 Si1 Li1 2_454 101_445 128.63(10) n
Li1 Si1 Li1 2_454 101_454 58.38(16) n
Li1 Si1 Li1 2_454 101_455 128.63(10) n
Li1 Si1 Li1 2_455 101_444 128.63(10) n
Li1 Si1 Li1 2_455 101_445 58.38(16) n
Li1 Si1 Li1 2_455 101_454 128.63(10) n
Li1 Si1 Li1 2_455 101_455 58.38(16) n
Li1 Si1 Li1 101_444 101_445 95.56(3) n
Li1 Si1 Li1 101_444 101_454 83.72(2) n
Li1 Si1 Li1 101_444 101_455 170.9(3) n
Li1 Si1 Li1 101_445 101_454 170.9(3) n
Li1 Si1 Li1 101_445 101_455 83.72(2) n
Li1 Si1 Li1 101_454 101_455 95.56(3) n
Si1 Li1 Si1 2_455 2_456 101.7(2) n
Si1 Li1 Si1 2_455 101_545 51.37(10) n
Si1 Li1 Si1 2_455 101_546 121.62(16) n
Si1 Li1 Si1 2_455 101_555 51.37(10) n
Si1 Li1 Si1 2_455 101_556 121.62(16) n
Si1 Li1 Li1 2_455 102_445 63.18(15) n
Si1 Li1 Li1 2_455 102_455 63.18(15) n
Si1 Li1 Li2 2_455 101_445 117.49(4) n
Si1 Li1 Li2 2_455 101_455 117.49(4) n
Si1 Li1 D1 2_455 101_445 129.15(10) n
Si1 Li1 Li3 2_455 1_555 83.15(6) n
Si1 Li1 Li3 2_455 1_556 175.15(18) n
Si1 Li1 Si1 2_456 101_545 121.62(16) n
Si1 Li1 Si1 2_456 101_546 51.37(10) n
Si1 Li1 Si1 2_456 101_555 121.62(16) n
Si1 Li1 Si1 2_456 101_556 51.37(10) n
Si1 Li1 Li1 2_456 102_445 63.18(15) n
Si1 Li1 Li1 2_456 102_455 63.18(15) n
Si1 Li1 Li2 2_456 101_445 117.49(4) n
Si1 Li1 Li2 2_456 101_455 117.49(4) n
Si1 Li1 D1 2_456 101_445 129.15(10) n
Si1 Li1 Li3 2_456 1_555 175.15(18) n
Si1 Li1 Li3 2_456 1_556 83.15(6) n
Si1 Li1 Si1 101_545 101_546 95.56(3) n
Si1 Li1 Si1 101_545 101_555 83.72(2) n
Si1 Li1 Si1 101_545 101_556 170.9(3) n
Si1 Li1 Li1 101_545 102_445 58.45(6) n
Si1 Li1 Li1 101_545 102_455 114.2(2) n
Si1 Li1 Li2 101_545 101_445 66.58(8) n
Si1 Li1 Li2 101_545 101_455 120.87(16) n
Si1 Li1 D1 101_545 101_445 94.54(15) n
Si1 Li1 Li3 101_545 1_555 61.46(8) n
Si1 Li1 Li3 101_545 1_556 125.99(16) n
Si1 Li1 Si1 101_546 101_555 170.9(3) n
Si1 Li1 Si1 101_546 101_556 83.72(2) n
Si1 Li1 Li1 101_546 102_445 58.45(6) n
Si1 Li1 Li1 101_546 102_455 114.2(2) n
Si1 Li1 Li2 101_546 101_445 66.58(8) n
Si1 Li1 Li2 101_546 101_455 120.87(16) n
Si1 Li1 D1 101_546 101_445 94.54(15) n
Si1 Li1 Li3 101_546 1_555 125.99(16) n
Si1 Li1 Li3 101_546 1_556 61.46(8) n
Si1 Li1 Si1 101_555 101_556 95.56(3) n
Si1 Li1 Li1 101_555 102_445 114.2(2) n
Si1 Li1 Li1 101_555 102_455 58.45(6) n
Si1 Li1 Li2 101_555 101_445 120.87(16) n
Si1 Li1 Li2 101_555 101_455 66.58(8) n
Si1 Li1 D1 101_555 101_445 94.54(15) n
Si1 Li1 Li3 101_555 1_555 61.46(8) n
Si1 Li1 Li3 101_555 1_556 125.99(16) n
Si1 Li1 Li1 101_556 102_445 114.2(2) n
Si1 Li1 Li1 101_556 102_455 58.45(6) n
Si1 Li1 Li2 101_556 101_445 120.87(16) n
Si1 Li1 Li2 101_556 101_455 66.58(8) n
Si1 Li1 D1 101_556 101_445 94.54(15) n
Si1 Li1 Li3 101_556 1_555 125.99(16) n
Si1 Li1 Li3 101_556 1_556 61.46(8) n
Li1 Li1 Li1 102_445 102_455 88.8(4) n
Li1 Li1 Li2 102_445 101_445 92.61(9) n
Li1 Li1 Li2 102_445 101_455 178.6(3) n
Li1 Li1 D1 102_445 101_445 135.62(18) n
Li1 Li1 Li3 102_445 1_555 119.77(5) n
Li1 Li1 Li3 102_445 1_556 119.77(5) n
Li1 Li1 Li2 102_455 101_445 178.6(3) n
Li1 Li1 Li2 102_455 101_455 92.61(9) n
Li1 Li1 D1 102_455 101_445 135.62(18) n
Li1 Li1 Li3 102_455 1_555 119.77(5) n
Li1 Li1 Li3 102_455 1_556 119.77(5) n
Li2 Li1 Li2 101_445 101_455 86.04(17) n
Li2 Li1 D1 101_445 101_445 43.02(8) n
Li2 Li1 Li3 101_445 1_555 59.48(10) n
Li2 Li1 Li3 101_445 1_556 59.48(10) n
Li2 Li1 D1 101_455 101_445 43.02(8) n
Li2 Li1 Li3 101_455 1_555 59.48(10) n
Li2 Li1 Li3 101_455 1_556 59.48(10) n
D1 Li1 Li3 101_445 1_555 46.00(9) n
D1 Li1 Li3 101_445 1_556 46.00(9) n
Li3 Li1 Li3 1_555 1_556 92.00(17) n
Li1 Li2 Li1 101_545 101_555 86.04(17) n
Li1 Li2 Li1 101_545 102_545 93.96(17) n
Li1 Li2 Li1 101_545 102_555 179.9557 n
Li1 Li2 D1 101_545 1_545 46.98(8) n
Li1 Li2 D1 101_545 1_555 133.02(8) n
Li1 Li2 Li3 101_545 101_545 62.83(5) n
Li1 Li2 Li3 101_545 101_546 62.83(5) n
Li1 Li2 Li3 101_545 101_555 117.17(5) n
Li1 Li2 Li3 101_545 101_556 117.17(5) n
Li1 Li2 Li1 101_555 102_545 180.0 n
Li1 Li2 Li1 101_555 102_555 93.96(17) n
Li1 Li2 D1 101_555 1_545 133.02(8) n
Li1 Li2 D1 101_555 1_555 46.98(8) n
Li1 Li2 Li3 101_555 101_545 117.17(5) n
Li1 Li2 Li3 101_555 101_546 117.17(5) n
Li1 Li2 Li3 101_555 101_555 62.83(5) n
Li1 Li2 Li3 101_555 101_556 62.83(5) n
Li1 Li2 Li1 102_545 102_555 86.04(17) n
Li1 Li2 D1 102_545 1_545 46.98(8) n
Li1 Li2 D1 102_545 1_555 133.02(8) n
Li1 Li2 Li3 102_545 101_545 62.83(5) n
Li1 Li2 Li3 102_545 101_546 62.83(5) n
Li1 Li2 Li3 102_545 101_555 117.17(5) n
Li1 Li2 Li3 102_545 101_556 117.17(5) n
Li1 Li2 D1 102_555 1_545 133.02(8) n
Li1 Li2 D1 102_555 1_555 46.98(8) n
Li1 Li2 Li3 102_555 101_545 117.17(5) n
Li1 Li2 Li3 102_555 101_546 117.17(5) n
Li1 Li2 Li3 102_555 101_555 62.83(5) n
Li1 Li2 Li3 102_555 101_556 62.83(5) n
D1 Li2 D1 1_545 1_555 180.0 n
D1 Li2 Li3 1_545 101_545 47.9777(19) n
D1 Li2 Li3 1_545 101_546 47.9777(19) n
D1 Li2 Li3 1_545 101_555 132.0222(19) n
D1 Li2 Li3 1_545 101_556 132.0222(19) n
D1 Li2 Li3 1_555 101_545 132.0222(19) n
D1 Li2 Li3 1_555 101_546 132.0222(19) n
D1 Li2 Li3 1_555 101_555 47.9777(19) n
D1 Li2 Li3 1_555 101_556 47.9777(19) n
Li3 Li2 Li3 101_545 101_546 95.955(4) n
Li3 Li2 Li3 101_545 101_555 84.045(4) n
Li3 Li2 Li3 101_545 101_556 179.972 n
Li3 Li2 Li3 101_546 101_555 179.9657 n
Li3 Li2 Li3 101_546 101_556 84.045(4) n
Li3 Li2 Li3 101_555 101_556 95.955(4) n
Li1 D1 Li1 101_555 102_555 180.0 n
Li1 D1 Li2 101_555 1_555 90.0 n
Li1 D1 Li2 101_555 1_565 90.0 n
Li1 D1 Li3 101_555 101_555 90.0 n
Li1 D1 Li3 101_555 101_556 90.0 n
Li1 D1 Li2 102_555 1_555 90.0 n
Li1 D1 Li2 102_555 1_565 90.0 n
Li1 D1 Li3 102_555 101_555 90.0 n
Li1 D1 Li3 102_555 101_556 90.0 n
Li2 D1 Li2 1_555 1_565 180.0 n
Li2 D1 Li3 1_555 101_555 90.0 n
Li2 D1 Li3 1_555 101_556 90.0 n
Li2 D1 Li3 1_565 101_555 90.0 n
Li2 D1 Li3 1_565 101_556 90.0 n
Li3 D1 Li3 101_555 101_556 180.0 n
Li1 Li3 Li1 1_554 1_555 92.00(17) n
Li1 Li3 Li1 1_554 2_554 88.00(17) n
Li1 Li3 Li1 1_554 2_555 180.0 n
Li1 Li3 Li2 1_554 101_444 57.70(5) n
Li1 Li3 Li2 1_554 101_445 122.30(5) n
Li1 Li3 Li2 1_554 101_454 57.70(5) n
Li1 Li3 Li2 1_554 101_455 122.30(5) n
Li1 Li3 D1 1_554 101_444 44.00(9) n
Li1 Li3 D1 1_554 101_445 136.00(9) n
Li1 Li3 Li1 1_555 2_554 179.9802 n
Li1 Li3 Li1 1_555 2_555 88.00(17) n
Li1 Li3 Li2 1_555 101_444 122.30(5) n
Li1 Li3 Li2 1_555 101_445 57.70(5) n
Li1 Li3 Li2 1_555 101_454 122.30(5) n
Li1 Li3 Li2 1_555 101_455 57.70(5) n
Li1 Li3 D1 1_555 101_444 136.00(9) n
Li1 Li3 D1 1_555 101_445 44.00(9) n
Li1 Li3 Li1 2_554 2_555 92.00(17) n
Li1 Li3 Li2 2_554 101_444 57.70(5) n
Li1 Li3 Li2 2_554 101_445 122.30(5) n
Li1 Li3 Li2 2_554 101_454 57.70(5) n
Li1 Li3 Li2 2_554 101_455 122.30(5) n
Li1 Li3 D1 2_554 101_444 44.00(9) n
Li1 Li3 D1 2_554 101_445 136.00(9) n
Li1 Li3 Li2 2_555 101_444 122.30(5) n
Li1 Li3 Li2 2_555 101_445 57.70(5) n
Li1 Li3 Li2 2_555 101_454 122.30(5) n
Li1 Li3 Li2 2_555 101_455 57.70(5) n
Li1 Li3 D1 2_555 101_444 136.00(9) n
Li1 Li3 D1 2_555 101_445 44.00(9) n
Li2 Li3 Li2 101_444 101_445 95.955(4) n
Li2 Li3 Li2 101_444 101_454 84.045(4) n
Li2 Li3 Li2 101_444 101_455 179.972 n
Li2 Li3 D1 101_444 101_444 42.0223(19) n
Li2 Li3 D1 101_444 101_445 137.9777(19) n
Li2 Li3 Li2 101_445 101_454 179.9657 n
Li2 Li3 Li2 101_445 101_455 84.045(4) n
Li2 Li3 D1 101_445 101_444 137.9777(19) n
Li2 Li3 D1 101_445 101_445 42.0223(19) n
Li2 Li3 Li2 101_454 101_455 95.955(4) n
Li2 Li3 D1 101_454 101_444 42.0223(19) n
Li2 Li3 D1 101_454 101_445 137.9777(19) n
Li2 Li3 D1 101_455 101_444 137.9777(19) n
Li2 Li3 D1 101_455 101_445 42.0223(19) n
D1 Li3 D1 101_444 101_445 180.0 n
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
Si1 Si1 1_545 3.76253(16) n
Si1 Si1 1_565 3.76253(16) n
Si1 Si1 102_345 2.391(4) n
Si1 Si1 102_355 2.391(4) n
Si1 Li1 2_454 2.692(4) n
Si1 Li1 2_455 2.692(4) n
Si1 Li1 101_444 2.8191(6) n
Si1 Li1 101_445 2.8191(6) n
Si1 Li1 101_454 2.8191(6) n
Si1 Li1 101_455 2.8191(6) n
Si1 Li2 1_454 3.062(3) n
Si1 Li2 1_455 3.062(3) n
Si1 D1 1_444 3.593(2) n
Si1 D1 1_445 3.593(2) n
Si1 D1 1_454 3.593(2) n
Si1 D1 1_455 3.593(2) n
Si1 Li3 1_455 3.716(3) n
Si1 Li3 101_445 2.925(3) n
Si1 Li3 101_455 2.925(3) n
Li1 Si1 2_455 2.692(4) n
Li1 Si1 2_456 2.692(4) n
Li1 Si1 101_545 2.8191(6) n
Li1 Si1 101_546 2.8191(6) n
Li1 Si1 101_555 2.8191(6) n
Li1 Si1 101_556 2.8191(6) n
Li1 Li1 1_545 3.76253(16) n
Li1 Li1 1_565 3.76253(16) n
Li1 Li1 102_445 2.690(9) n
Li1 Li1 102_455 2.690(9) n
Li1 Li2 1_455 3.939(6) n
Li1 Li2 101_445 2.758(4) n
Li1 Li2 101_455 2.758(4) n
Li1 D1 101_445 2.016(6) n
Li1 Li3 1_555 2.902(4) n
Li1 Li3 1_556 2.902(4) n
Li2 Si1 1_655 3.062(3) n
Li2 Si1 1_656 3.062(3) n
Li2 Si1 2_555 3.062(3) n
Li2 Si1 2_556 3.062(3) n
Li2 Li1 1_655 3.939(6) n
Li2 Li1 2_555 3.939(6) n
Li2 Li1 101_545 2.758(4) n
Li2 Li1 101_555 2.758(4) n
Li2 Li1 102_545 2.758(4) n
Li2 Li1 102_555 2.758(4) n
Li2 Li2 1_545 3.76253(16) n
Li2 Li2 1_565 3.76253(16) n
Li2 D1 1_545 1.88126(8) n
Li2 D1 1_555 1.88126(8) n
Li2 Li3 101_545 2.81029(10) n
Li2 Li3 101_546 2.81029(10) n
Li2 Li3 101_555 2.81029(10) n
Li2 Li3 101_556 2.81029(10) n
D1 Si1 1_655 3.593(2) n
D1 Si1 1_656 3.593(2) n
D1 Si1 1_665 3.593(2) n
D1 Si1 1_666 3.593(2) n
D1 Si1 2_555 3.593(2) n
D1 Si1 2_556 3.593(2) n
D1 Si1 2_565 3.593(2) n
D1 Si1 2_566 3.593(2) n
D1 Li1 101_555 2.016(6) n
D1 Li1 102_555 2.016(6) n
D1 Li2 1_555 1.88126(8) n
D1 Li2 1_565 1.88126(8) n
D1 D1 1_545 3.76253(16) n
D1 D1 1_565 3.76253(16) n
D1 Li3 101_555 2.08772(11) n
D1 Li3 101_556 2.08772(11) n
Li3 Si1 1_655 3.716(3) n
Li3 Si1 2_455 3.716(3) n
Li3 Si1 101_545 2.925(3) n
Li3 Si1 101_555 2.925(3) n
Li3 Si1 102_445 2.925(3) n
Li3 Si1 102_455 2.925(3) n
Li3 Li1 1_554 2.902(4) n
Li3 Li1 1_555 2.902(4) n
Li3 Li1 2_554 2.902(4) n
Li3 Li1 2_555 2.902(4) n
Li3 Li2 101_444 2.81029(10) n
Li3 Li2 101_445 2.81029(10) n
Li3 Li2 101_454 2.81029(10) n
Li3 Li2 101_455 2.81029(10) n
Li3 D1 101_444 2.08772(11) n
Li3 D1 101_445 2.08772(11) n
Li3 Li3 1_545 3.76253(16) n
Li3 Li3 1_565 3.76253(16) n
