Synthesis and Characterization of a Novel Hydrated Layered Vanadium(III) Phosphate Phase K<sub>3</sub>V<sub>3</sub>(PO<sub>4</sub>)<sub>4</sub>·H<sub>2</sub>O: A Functional Cathode Material for Potassium-Ion Batteries.
Jenkins, Tristram; Alarco, Jose A.; Mackinnon, Ian D. R.; ACS omega 6 (2021) 1917–1929; doi:10.1021/acsomega.0c04675

data_4518481
_publ_section_title
;
 Synthesis and Characterization of a Novel Hydrated Layered Vanadium(III)
 Phosphate Phase
 K<sub>3</sub>V<sub>3</sub>(PO<sub>4</sub>)<sub>4</sub>&#x00B7;H<sub>2</sub>O:
 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
;
<i>Rigaku Smartlab Studio</i> 
;
_computing_molecular_graphics
;
<i>Crystal Maker X</i> (Palmer, D. C., 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>TOPAS</i> (Bruker, 2009)
;
_computing_structure_solution
;
<i>TOPAS</i> (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
;
;