#------------------------------------------------------------------------------
#$Date: 2021-02-03 23:04:45 +0200 (Wed, 03 Feb 2021) $
#$Revision: 261424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518481.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_4518481
loop_
_publ_author_name
'Jenkins, Tristram'
'Alarco, Jose A.'
'Mackinnon, Ian D. R.'
_publ_section_title
;
 Synthesis and Characterization of a Novel Hydrated Layered Vanadium(III)
 Phosphate Phase
 K₃V₃(PO₄)₄·H₂O:
 A Functional Cathode Material for Potassium-Ion Batteries.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              1917
_journal_page_last               1929
_journal_paper_doi               10.1021/acsomega.0c04675
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'K3 V3 P4 O16 ,H2 O'
_chemical_formula_moiety         'K3 V3 P4 O16, (H2 O)'
_chemical_formula_structural     'K3 V3 (P O4)4 (H2 O)'
_chemical_formula_sum            'H2 K3 O17 P4 V3'
_chemical_formula_weight         668.020128
_chemical_name_common            'Potassium Vanadium Phosphate Hydrate'
_chemical_name_systematic
;
tripotassium trivanadium tetraphosphate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7161(4)
_cell_length_b                   20.8498(10)
_cell_length_c                   6.5316(2)
_cell_measurement_temperature    297
_cell_volume                     1459.35(10)
_computing_data_collection
;
Rigaku Smartlab Studio 
;
_computing_molecular_graphics
;
Crystal Maker X (Palmer, D. C., 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
TOPAS (Bruker, 2009)
;
_computing_structure_solution
;
TOPAS (Bruker, 2009)
;
_diffrn_ambient_temperature      297
_diffrn_detector                 Hypix-3000
_diffrn_measurement_device_type  'Rigaku Smartlab'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    3.0405(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_pd_char_colour                  light_green
_pd_char_particle_morphology     plate-like
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        6751
_pd_meas_scan_method             step
_pd_prep_cool_rate               5
_pd_prep_temperature             1173
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev 5th order polynomial'
_pd_proc_ls_profile_function     Double-voigt
_pd_proc_ls_prof_R_factor        0.02946
_pd_proc_ls_prof_wR_expected     0.048
_pd_proc_ls_prof_wR_factor       0.0512
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     80
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            0.02918
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ao0c04675_si_002.cif
_cod_data_source_block           kvpdata
_cod_original_formula_sum        'K3 V3 P4 O17 H2'
_cod_database_code               4518481
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, z+1/2'
3 '-x+1/2, -y, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 'x, -y+1/2, -z+1/2'
6 '-x, -y, -z'
7 'x+1/2, -y+1/2, z+1/2'
8 'x+1/2, y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K2 K 8 0.005719468 0.08970876 0.1393073 1 0.00039148
V2 V 8 0.7595138 0.1626292 0.5060611 1 0.007093749
P1 P 8 0.2455302 0.1985141 -0.003613587 1 0.006099535
P2 P 8 -0.002570975 0.8978779 0.3612485 1 0.006299645
O7 O 8 0.3273099 0.1792735 0.7762565 1 0.01040062
O8 O 8 0.3478309 0.2494635 0.11005 1 0.00770041
O9 O 8 0.2261553 0.1597623 0.1609692 1 0.009400073
O10 O 8 0.1309798 0.2633307 0.9775649 1 0.008399526
O11 O 8 0.8689975 0.8839481 0.4917386 1 0.009900346
O12 O 8 0.1314555 0.9007637 0.4789924 1 0.010799572
O13 O 8 0.01030495 0.9675876 0.2474899 1 0.012400446
O14 O 8 -0.004116638 0.8408941 0.2025077 1 0.009400073
H1 H 8 0.7037249 0.007142134 0.7772904 1 0.050002004
K1 K 4 0.75 0 0.3357348 1 0.028395262
O15 O 4 0.75 0 0.91302 1 0.01795918
V1 V 4 0.5071564 0.25 0.25 1 0.0062
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 P1 O8 8_556 8_555 8_555 100.4485 ?
O7 P1 O9 8_556 8_555 8_555 126.5741 ?
O7 P1 O10 8_556 8_555 8_556 117.0649 ?
O8 P1 O9 8_555 8_555 8_555 97.1584 ?
O11 P2 O12 3_665 3_565 3_565 119.9514 ?
O11 P2 O13 3_665 3_565 3_565 117.5299 ?
O11 P2 O14 3_665 3_565 3_565 101.472 ?
O12 P2 O13 3_565 3_565 3_565 96.1433 ?
O12 P2 O14 3_565 3_565 3_565 110.3167 ?
O13 P2 O14 3_565 3_565 3_565 111.7842 ?
O8 V1 O8 5_555 1_555 1_555 56.3319 ?
O8 V1 O10 1_555 1_555 8_556 103.5057 ?
O8 V1 O10 1_555 1_555 7_554 158.3405 ?
O8 V1 O14 1_555 1_555 3_565 84.4403 ?
O8 V1 O14 1_555 1_555 4_545 93.8405 ?
O10 V1 O10 7_554 1_555 8_556 97.4655 ?
O10 V1 O14 7_554 1_555 4_545 91.6149 ?
O10 V1 O14 7_554 1_555 3_565 89.6672 ?
O14 V1 O14 3_565 1_555 4_545 178.0564 ?
O7 V2 O8 8_556 1_555 7_555 89.0667 ?
O7 V2 O10 8_556 1_555 7_554 91.6693 ?
O7 V2 O11 8_556 1_555 3_665 110.0642 ?
O7 V2 O12 8_556 1_555 6_666 86.6111 ?
O7 V2 O9 8_556 1_555 8_556 165.2848 ?
O8 V2 O10 7_555 1_555 7_554 71.9281 ?
O8 V2 O11 7_555 1_555 3_665 149.1552 ?
O8 V2 O12 7_555 1_555 6_666 109.0195 ?
O8 V2 O9 7_555 1_555 8_556 77.5866 ?
O10 V2 O11 7_554 1_555 3_665 83.1998 ?
O10 V2 O12 7_554 1_555 6_666 178.0091 ?
O10 V2 O9 7_554 1_555 8_556 90.0587 ?
O11 V2 O12 3_665 1_555 6_666 96.4427 ?
O11 V2 O9 3_665 1_555 8_556 84.651 ?
O12 V2 O9 6_666 1_555 8_556 91.8586 ?
H1 O15 H1 . 1_555 . 60.5728 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O11 1_555 1_545 2.91875(10) ?
K1 O11 1_555 3_665 2.91875(10) ?
K1 O12 1_555 8_546 2.71283(9) ?
K1 O13 1_555 1_645 2.92745(10) ?
K1 O15 1_555 1_554 2.76097(9) ?
K1 O13 1_555 3_565 2.92745(10) ?
K1 O12 1_555 6_666 2.71283(9) ?
K2 O13 8_556 8_546 2.64289(8) ?
K2 O14 8_556 3_566 2.66053(7) ?
K2 O7 8_556 1_555 2.72884(8) ?
K2 O9 8_556 8_556 2.78090(9) ?
K2 O11 8_556 3_665 2.81275(7) ?
K2 O12 8_556 3_565 2.90103(8) ?
K2 O13 8_556 3_566 2.79989(8) ?
K2 O15 8_556 1_555 3.2354(2) ?
V1 O14 1_555 3_565 1.92062(9) ?
V1 O14 1_555 4_545 1.92062(9) ?
V1 O8 1_555 5_555 1.93668(6) ?
V1 O8 1_555 1_555 1.93668(6) ?
V1 O10 1_555 7_554 2.01177(5) ?
V1 O10 1_555 8_556 2.01177(5) ?
V2 O11 1_555 3_665 1.68771(5) ?
V2 O12 1_555 6_666 1.76681(6) ?
V2 O7 1_555 8_556 2.01210(6) ?
V2 O10 1_555 7_554 2.07723(7) ?
V2 O8 1_555 7_555 2.17172(8) ?
V2 O9 1_555 8_556 2.20483(7) ?
P1 O9 8_555 8_555 1.36071(4) ?
P1 O8 8_555 8_555 1.69747(5) ?
P1 O7 8_555 8_556 1.73096(5) ?
P1 O10 8_555 8_556 1.82983(6) ?
P2 O14 3_565 3_565 1.57699(5) ?
P2 O12 3_565 3_565 1.63029(5) ?
P2 O13 3_565 3_565 1.63817(7) ?
P2 O11 3_565 3_665 1.64467(5) ?
H1 O15 3_655 1_555 1.02665 ?
loop_
_pd_proc_wavelength
1.540562
1.544390
loop_
_publcif_info_cif.paper_type
?
