Navigation

HEAS Data Platform · Materials Science Database

Li8CoNi9O20

MP-ID: mp-850772 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula
Li8CoNi9O20
MP-ID
mp-850772
Elements
4
Sites
76
Density
4.6014
g/cm³
Volume
694.83
ų
Cell a
2.8402
Å
Cell b
11.6534
Å
Cell c
21.1485
Å
α Angle
83.05
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.39 4.8250 100.0 (0,2,-2)
35.83 2.5065 14.2 (0,2,8)
36.87 2.4376 24.3 (1,2,3)
37.27 2.4125 5.4 (0,4,-4)
37.89 2.3746 4.7 (0,4,6)
38.26 2.3525 8.9 (1,0,5)
43.09 2.0993 21.8 (0,0,10)
44.56 2.0335 39.9 (1,4,1)
48.06 1.8932 8.5 (1,2,-7)
48.28 1.8850 4.0 (0,6,4)
56.79 1.6211 4.9 (0,2,-12)
57.28 1.6084 1.8 (0,6,-6)
58.46 1.5787 9.5 (1,6,-1)
63.29 1.4693 11.0 (1,4,-9)
63.92 1.4565 5.2 (0,8,2)
64.13 1.4521 11.2 (1,4,11)
65.76 1.4201 5.4 (2,0,0)
66.91 1.3983 4.6 (1,2,13)
67.77 1.3828 4.9 (1,6,9)
68.93 1.3623 4.4 (2,2,-2)
75.46 1.2598 1.3 (0,6,14)
75.77 1.2554 1.6 (1,0,15)
76.62 1.2436 1.8 (1,8,-3)
77.21 1.2356 2.6 (2,2,8)
Get direct link

Energy Properties

Formation Energy/atom
-1.38367
eV/atom
Energy/atom
-5.94644
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-4.9399
eV/atom
Volume/atom
9.14
ų
c/a Ratio
7.4462

Electronic Properties

Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info

Related Tasks

Related computation task IDs (1)
aaaedqhe

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850772
Reference Citation

The crystal structure and related material properties of Li8CoNi9O20 were obtained from the Materials Project database (MP-ID: mp-850772, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li8CoNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84018000
_cell_length_b   11.65338726
_cell_length_c   21.14847901
_cell_angle_alpha   83.05194094
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8CoNi9O20
_chemical_formula_sum   'Li16 Co2 Ni18 O40'
_cell_volume   694.82598536
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.46099900  0.20822000  1.0
  Li  Li1  1  0.00000000  0.06318400  0.80897400  1.0
  Li  Li2  1  0.00000000  0.56000400  0.80918500  1.0
  Li  Li3  1  0.00000000  0.34771900  0.59941800  1.0
  Li  Li4  1  0.00000000  0.85217600  0.59971500  1.0
  Li  Li5  1  0.00000000  0.64279900  0.39336200  1.0
  Li  Li6  1  0.00000000  0.94854400  0.20042600  1.0
  Li  Li7  1  0.00000000  0.24064700  0.99020100  1.0
  Li  Li8  1  0.00000000  0.73978500  0.99434900  1.0
  Li  Li9  1  0.50000000  0.95090200  0.69856700  1.0
  Li  Li10  1  0.50000000  0.45159600  0.70283700  1.0
  Li  Li11  1  0.50000000  0.75128100  0.50006900  1.0
  Li  Li12  1  0.50000000  0.05847300  0.30806800  1.0
  Li  Li13  1  0.50000000  0.85033600  0.09968500  1.0
  Li  Li14  1  0.50000000  0.34922100  0.10098600  1.0
  Li  Li15  1  0.50000000  0.23982600  0.49060300  1.0
  Co  Co16  1  0.00000000  0.09780100  0.60108200  1.0
  Co  Co17  1  0.50000000  0.59964500  0.09943200  1.0
  Ni  Ni18  1  0.00000000  0.79678200  0.80388500  1.0
  Ni  Ni19  1  0.00000000  0.50033300  0.99778100  1.0
  Ni  Ni20  1  0.00000000  0.29900500  0.80100800  1.0
  Ni  Ni21  1  0.00000000  0.60270500  0.59820300  1.0
  Ni  Ni22  1  0.00000000  0.89746900  0.39953500  1.0
  Ni  Ni23  1  0.00000000  0.20073400  0.20021200  1.0
  Ni  Ni24  1  0.00000000  0.00348600  0.99808400  1.0
  Ni  Ni25  1  0.00000000  0.40294500  0.39906900  1.0
  Ni  Ni26  1  0.00000000  0.69882800  0.20122000  1.0
  Ni  Ni27  1  0.50000000  0.99893400  0.49983200  1.0
  Ni  Ni28  1  0.50000000  0.29679100  0.30134200  1.0
  Ni  Ni29  1  0.50000000  0.39740800  0.90034300  1.0
  Ni  Ni30  1  0.50000000  0.70173000  0.69981400  1.0
  Ni  Ni31  1  0.50000000  0.50007900  0.49958400  1.0
  Ni  Ni32  1  0.50000000  0.80300100  0.29924900  1.0
  Ni  Ni33  1  0.50000000  0.09526900  0.10193300  1.0
  Ni  Ni34  1  0.50000000  0.90018800  0.90058900  1.0
  Ni  Ni35  1  0.50000000  0.20289400  0.69698700  1.0
  O  O36  1  0.00000000  0.61477700  0.49786500  1.0
  O  O37  1  0.00000000  0.38641800  0.50120000  1.0
  O  O38  1  0.00000000  0.88201800  0.49856900  1.0
  O  O39  1  0.00000000  0.91200300  0.29965900  1.0
  O  O40  1  0.00000000  0.97662700  0.10085800  1.0
  O  O41  1  0.00000000  0.50425000  0.90119400  1.0
  O  O42  1  0.00000000  0.00639100  0.89970100  1.0
  O  O43  1  0.00000000  0.79383800  0.90200900  1.0
  O  O44  1  0.00000000  0.08494400  0.69309300  1.0
  O  O45  1  0.00000000  0.11207800  0.51111600  1.0
  O  O46  1  0.00000000  0.40534000  0.30127100  1.0
  O  O47  1  0.00000000  0.18751300  0.29145000  1.0
  O  O48  1  0.00000000  0.69689400  0.29943000  1.0
  O  O49  1  0.00000000  0.48871500  0.09909300  1.0
  O  O50  1  0.00000000  0.71166100  0.09928300  1.0
  O  O51  1  0.00000000  0.29193700  0.89876200  1.0
  O  O52  1  0.00000000  0.32154200  0.69788200  1.0
  O  O53  1  0.00000000  0.81507200  0.70051800  1.0
  O  O54  1  0.00000000  0.58849000  0.69841500  1.0
  O  O55  1  0.00000000  0.21394200  0.10894300  1.0
  O  O56  1  0.50000000  0.38107600  0.99133500  1.0
  O  O57  1  0.50000000  0.41506100  0.80961000  1.0
  O  O58  1  0.50000000  0.49036000  0.59209000  1.0
  O  O59  1  0.50000000  0.11141100  0.00555400  1.0
  O  O60  1  0.50000000  0.89116900  0.99117300  1.0
  O  O61  1  0.50000000  0.90947900  0.80987400  1.0
  O  O62  1  0.50000000  0.68913400  0.79642600  1.0
  O  O63  1  0.50000000  0.18619400  0.78781500  1.0
  O  O64  1  0.50000000  0.98714400  0.60043300  1.0
  O  O65  1  0.50000000  0.21058700  0.60476900  1.0
  O  O66  1  0.50000000  0.00488300  0.40155400  1.0
  O  O67  1  0.50000000  0.51217400  0.40882800  1.0
  O  O68  1  0.50000000  0.29507000  0.39829100  1.0
  O  O69  1  0.50000000  0.58430100  0.18805000  1.0
  O  O70  1  0.50000000  0.61474100  0.01100700  1.0
  O  O71  1  0.50000000  0.71421300  0.59936200  1.0
  O  O72  1  0.50000000  0.78630200  0.39110700  1.0
  O  O73  1  0.50000000  0.81859800  0.20917100  1.0
  O  O74  1  0.50000000  0.30952600  0.19937700  1.0
  O  O75  1  0.50000000  0.09041400  0.20215600  1.0
Get direct link