EQ1016. Química de Materiales. Parte de Química Inorgánica.

Cuestionario Autoevaluación Tema 1

Estructuras cristalinas
data_15301-ICSD
_chemical_formula_structural 'Ba O'
_publ_section_title 'A dense modification of Ba O and its crystal structure'
'Journal of Applied Physics (Melville, NY, United States)' 1971 42 3702-3704 JAPIAU
'Liu Lingun'

_cell_length_a 4.397(7)
_cell_length_b 4.397(7)
_cell_length_c 3.196(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 61.79
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 4/n m m S'
_symmetry_Int_Tables_number 129
loop_
_atom_type_symbol _atom_type_oxidation_number
O2- -2
Ba2+ 2
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_B_iso_or_equiv
_atom_site_occupancy_atom_site_attached_hydrogens
O1 O2- 2 a 0 0 0 . 1. 0
Ba1 Ba2+ 2 c 0 0.5 0.4 . 1. 0
#End of TTdata_15301-ICSD
data_180398-ICSD
_chemical_formula_structural 'Ba O2'
Structural transformation and vibrational properties of Ba O2 at high pressure
'Physical Review B: Condensed Matter and Materials Physics' 2010 82
134125-1 134125-10 PRBMDO. 'Efthimiopoulos, I.''Kunc, K.''Karmakar, S.''Syassen, K.''Hanfland, M.'
'Vajenine, G.'

_cell_length_a 5.7551(4)
_cell_length_b 3.8922(2)
_cell_length_c 3.0424(3)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 68.15
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'C m m m'
_symmetry_Int_Tables_number 65
_refine_ls_R_factor_all 0.062
loop_
_atom_type_symbol _atom_type_oxidation_number
Ba2+ 2
O1- -1
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Ba1 Ba2+ 2 a 0 0 0 . 1. 0
O1 O1- 4 h 0.3768(15) 0 0.5 . 1. 0
#End of TTdata_180398-ICSD
data_257179-ICSD
_chemical_formula_structural 'Bi Ta O4'
Structures, phase transformations, and dielectric properties of BiTaO4 ceramics
'Inorganic Chemistry' 2016 55 11979 11986 INOCAJ. 'Zhou, Di''Fan, Xiao-Qin''Jin, Xiao-Wei'
'He, Duan-Wei''Chen, Guo-Hua'

_cell_length_a 3.75131(5)
_cell_length_b 3.75131(5)
_cell_length_c 5.32272(0)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 74.9
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P 42/n m c Z'
_symmetry_Int_Tables_number 137
_refine_ls_R_factor_all 0.011
loop__atom_type_symbol_atom_type_oxidation_number
Bi3+ 3
Ta5+ 5
O2- -2
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_B_iso_or_equiv_atom_site_occupancy_atom_site_attached_hydrogens
Bi1 Bi3+ 2 b 0.75 0.25 0.25 0.09617 0.5 0
Ta1 Ta5+ 2 b 0.75 0.25 0.25 0.09617 0.5 0
O1 O2- 4 d 0.25 0.25 0.46762 12.94809 1. 0
#End of TTdata_257179-ICSD
data_48007-ICSD
_chemical_formula_structural 'Li Ru O2'
_chemical_formula_sum 'Li1 O2 Ru1'
Neutron and X-Ray Powder Diffraction Study of Lix Ru O2 and Lix Ir O2: The
Crystal Structure of Li0.9 Ru O2 'Journal of Solid State Chemistry' 1984 51 104 117 JSSCBI
'Davidson, I.J.''Greedan, J.E.'

_cell_length_a 5.062(3)
_cell_length_b 4.967(4)
_cell_length_c 2.771(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 69.67
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P n n m'
_symmetry_Int_Tables_number 58
_refine_ls_R_factor_all 0.0962
loop__atom_type_symbol_atom_type_oxidation_number
Ru3+ 3
O2- -2
Li1+ 1
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_B_iso_or_equiv_atom_site_occupancy_atom_site_attached_hydrogens
Ru1 Ru3+ 2 a 0 0 0 0.31(35) 1. 0
O1 O2- 4 g 0.2555(40) 0.3365(4) 0 0.10(26) 1. 0
Li1 Li1+ 2 d 0 0.5 0.5 3.(2) 1. 0
#End of TTdata_48007-ICSD
Disoluciones sólidas
Difractogramas de la composición Ce0.9Ca0.1O2-x Difractogramas de los geles Ce1-xCaxO2-x
calcinada a diferentes temperaturas. calcinados a 800 °C. Fase cristalina: CeO2

Variación del parámetro reticular con la composición para la estructura “CeO2” a partir de las
composiciones
Fase cristalina identificada: Nd5Mo3O16+y (estructura Fluorita) Variación del parámetro de celda unidad con la
Difractogramas obtenidos para las muestras de composición: composición de la estructura Nd5Mo3O16+y (estructura
Nd5-xPrxMo3O16+y calcinadas a 1050 °C durante 20 h Fluorita) obtenida a partir de composiciones:
Nd5-xPrxMo3O16+y calcinadas a 1050 °C durante 20 h