1
Supporting Information
for:
Identification of Potential Solid
-
State Li
-
Ion Conductors with Semi
-
Supervised Learning
Forrest A. L. Laskowski
‡
a
, Daniel B. McHaffie
‡
b
, Kimberly A. See*
a
a
Division
of Chemistry and Chemical Engineering
b
Department of Applied Physics and Materials Science
California Institute of Technology, Pasadena, California 91125, United States
*Corresponding Author: ksee@caltech.edu
‡
Co
-
authors with equal contribution
Contents
I. Digitized labels for lithium
-
ion conductors: RT conductivity, activation energy, and
corresponding ICSD Identifier
................................
................................
.........................
4
II. Labels for comparing all descriptors
-
simplification combinations
..............................
66
III.
Labels used for the final SOAP model
................................
................................
......
73
IV. W
σ
optimization
................................
................................
................................
........
83
V. W
Ea
optimization
................................
................................
................................
.......
86
VI. Second
-
order SOAP descriptor
................................
................................
................
88
VII. Climbing Image
–
Nudged Elastic Band
................................
................................
..
90
VIII. a
-
Li
2.95
B
0.95
Si
0.05
S
3
impedance
................................
................................
...............
96
IX. Full list of promising structures
................................
................................
.................
97
a. Stable compounds
................................
................................
................................
.............
97
Li
3
VS
4
................................
................................
................................
.....................
98
Na
3
Li
3
Al
2
F
12
................................
................................
................................
............
98
Li
2
Te
................................
................................
................................
.......................
98
LiAlTe
2
................................
................................
................................
....................
99
LiInTe
2
................................
................................
................................
....................
99
Li
6
MnS
4
................................
................................
................................
..................
99
LiGaTe
2
................................
................................
................................
................
100
Li
3
BS
3
................................
................................
................................
...................
100
KLi
6
TaO
6
................................
................................
................................
..............
100
Li
3
CuS
2
................................
................................
................................
.................
101
Li
3
AuS
2
................................
................................
................................
.................
101
Electronic
Supplementary
Material
(ESI)
for
Energy
&
Environmental
Science.
This
journal
is
©
The
Royal
Society
of
Chemistry
2023
2
Li
4
Re
6
S
11
................................
................................
................................
..............
101
Li
8
TiS
6
................................
................................
................................
..................
102
Li
3
ErBr
6
................................
................................
................................
................
102
Li
2
Cr
3
SbO
8
................................
................................
................................
...........
102
Li
2
HIO
................................
................................
................................
...................
103
LiAuS
................................
................................
................................
...................
103
Li
9
Nd
2
P
5
S
20
................................
................................
................................
..........
103
LiGaCl
4
................................
................................
................................
.................
104
LiGaI
4
................................
................................
................................
...................
104
Li
7
Y
7
Zr
9
S
32
................................
................................
................................
...........
104
Li
3
YN
2
................................
................................
................................
...................
105
SrLiB
3
S
6
................................
................................
................................
...............
105
Li
3
InN
2
................................
................................
................................
..................
105
Li
3
AsS
3
................................
................................
................................
.................
106
Li
3
B
5
H
2
O
8
................................
................................
................................
.............
106
Li
10
BrN
3
................................
................................
................................
................
106
Li
4
TiS
4
................................
................................
................................
..................
107
LiGaS
2
................................
................................
................................
..................
107
LiPH
2
O
4
................................
................................
................................
................
107
Li
10
B
14
Cl
2
O
25
................................
................................
................................
........
108
b. Quasi
-
stable compounds (
E
hull
below 15 meV)
................................
................................
.
109
Li
3
Cr
2
As
3
O
12
................................
................................
................................
.........
110
Li
10
Zn
7
P
8
S
32
................................
................................
................................
.........
110
Li
6
Zn
3
P
4
S
16
................................
................................
................................
...........
111
Li
2
NbCr
3
O
8
................................
................................
................................
...........
111
Li
2
Cr
3
WO
8
................................
................................
................................
............
111
Li
2
IBr
................................
................................
................................
....................
112
Li
4
Mn
3
Cl
10
................................
................................
................................
.............
112
Li
2
Ti
3
FeO
8
................................
................................
................................
............
112
LiCuS
................................
................................
................................
...................
113
LiCr
3
NiS
6
O
24
................................
................................
................................
.........
113
LiZnCr
3
S
6
O
24
................................
................................
................................
........
113
LiMo
6
Cl
13
................................
................................
................................
..............
114
Li
2
MnSnS
4
................................
................................
................................
............
114
3
Li
14
Mn
2
S
9
................................
................................
................................
..............
114
Li
2
BeCl
4
................................
................................
................................
................
115
Li
4
Ti
7
O
16
................................
................................
................................
...............
115
Li
20
Si
3
P
3
S
23
Cl
................................
................................
................................
.......
115
Li
3
ScB
2
O
6
................................
................................
................................
.............
116
LiSnCl
3
................................
................................
................................
.................
116
Li
3
Cr
13
Ni
3
S
24
O
96
................................
................................
................................
...
116
Li
2
VCrP
4
O
14
................................
................................
................................
..........
116
c. Unknown
-
stability compounds (sans Materials Project entry)
................................
...........
117
LiAlCl
4
................................
................................
................................
..................
118
LiB
2
O
3
................................
................................
................................
..................
118
LiWCl
6
................................
................................
................................
..................
118
Li
2
MgMn
3
O
8
................................
................................
................................
..........
119
Li
2
ZnSiS
4
................................
................................
................................
..............
119
Li
9
Ti
15
O
32
................................
................................
................................
..............
119
Citations:
................................
................................
................................
.....................
120
4
I.
Digitized
l
abels for
l
ithium
-
i
on
c
onductors:
RT
c
onductivity,
a
ctivation
e
nergy, and
corresponding
ICSD Identifier
Data labels for the semi
-
supervised learning approach were ultimately digitized from over
300 literature publications. Many more publications were initially examined. The
stepwise decision
chart below was used as a guide for deciding what data to digitize
.
Room temperature conductivity
data was only digitized if it originated from an equivalent circuit fit (where a blocking feature was
clearly present) or if calculated from NMR. DC techniques were categorically discounted because
they cannot differentiate b
etween electronic and ionic conductivity.
Step
Question
Outcome
1
Does the paper have any conductivity data
present?
Yes:
proceed to step 2.
No:
find a new paper.
2
Are room
-
temperature conductivity data
values explicitly reported in the text
,
either
from an equivalent circuit fit or NMR
?
Yes:
record the data.
No:
proceed to step 3.
3
Are room
-
temperature conductivity data
present in a figure
, either from an equivalent
circuit fit or NMR
?
Yes:
digitize the data and record it.
No:
proceed to step 4.
4
Is the presented data an Arrhenius plot with
a linear fit?
Yes:
proceed to step 5.
No:
find a new paper.
5
Digitize the available data. Can a room
-
temperature conductivity be
interpolated
from the digitized datapoints?
Yes:
record the digitized interpolation.
No:
proceed to step 6.
6
Does extrapolation of the Arrhenius plot to
room temperature result in a value < 1E
-
10
S cm
-
1
?
Yes:
record the data as “<1E
-
10 S cm
-
1
”
No:
find a new paper.
All of
the digitized data is presented in the subsequent table. Activation energies were also
digitized when available. The activation energies were not used in the manuscript but are still
presented here to aid
future
machine learning endeavors. The digitized d
ata was manually
matched with the appropriate ICSD ID, so that the crystallographic information file (.cif) can be
downloaded. Rows without an associated ICSD ID are highlighted.
Compound
σ
25
°C
(S cm
-
1
)
E
a
(eV)
Space
Group
Space
Group #
Other
names
ICSD
Citation
LiAlSi
3
O
8
1.30E
-
10
C
1
̅
2
81980
1
LiSn
2
(PO
4
)
3
2.04E
-
9
P
1
̅
2
83832
2
Li
7
BiO
6
8.80E
-
07
0.58
P
1
̅
2
155950
3
Li
7
SbO
6
6.70E
-
08
0.7
P
1
̅
2
413370
3
Li
7
P
3
S
11
1.70E
-
02
0.17
P
1
̅
2
157654
4
5
Li
7
P
3
S
11
3.2E
-
3
0.124
P
1
̅
2
157654
5
LiV(PO
4
)F
8
.1E
-
7
0.23
P
1
̅
2
183876
6
Li
2
B
3
PO
8
5.80E
-
15
0.76
P
1
̅
2
248343
7
Li
3
BP
2
O
8
9.60E
-
12
0.62
P
1
̅
2
248343
7
Li
2
NaBP
2
O
8
4.40E
-
18
1.21
P
1
̅
2
291512
7
Li
4
P
2
O
7
<1E
-
10
1.617
P
1
̅
2
248414
8
LiMgSO
4
F
5.40E
-
08
0.54
P
1
̅
2
281119
9
Li
6
CuB
4
O
10
1.00E
-
13
0.92
P
1
̅
2
훽
-
Li
6
CuB
4
O
10
4819
10
Li
0.91
Hf
2.022
(PO
4
)
3
<1E
-
10
0.47
C
1
̅
2
11
Li
7
P
3
S
11
8.6E
-
3
0.29
P
1
̅
2
12
Li
2
ZnGeO
4
1.00E
-
07
0.4
Pc
7
34362
13
Li
3.8
Ge
0.8
P
0.2
S
4
1.78E
-
6
0.47
P2
1
/m
11
14
Li
3.6
Ge
0.6
P
0.4
S
4
1.75E
-
4
0.34
P2
1
/m
11
14
Li
3.4
Ge
0.4
P
0.6
S
4
6.54E
-
4
0.28
P2
1
/m
11
14
Li
3.35
Ge
0.35
P
0.65
S
4
1.54E
-
3
0.23
P2
1
/m
11
14
Li
3.3
Ge
0.3
P
0.7
S
4
1.74E
-
3
0.22
P2
1
/m
11
14
Li
3.25
Ge
0.25
P
0.75
S
4
2.2E
-
03
0.207
P2
1
/m
11
14
Li
3.2
Ge
0.2
P
0.8
S
4
5.55E
-
4
0.27
P2
1
/m
11
14
Li
4
SiS
4
5.00E
-
08
0.56
P2
1
/m
11
59708
15
Li
7.22
Si
1.5
P
0.5
O
8
1.64E
-
7
0.48
P2
1
/m
11
238602
16
Li
4
SiO
4
5.00E
-
10
0.55
P2
1
/m
11
238603
17
Li
4
SiS
4
1.59E
-
8
0.56
P2
1
/m
11
18
Li
3.8
Si
0.8
P
0.2
S
4
8.11E
-
7
0.37
P2
1
/m
11
18
Li
3.6
Si
0.6
P
0.4
S
4
7.19E
-
5
0.34
P2
1
/m
11
18
6
Li
3.5
Si
0.5
P
05
S
4
1.66E
-
4
0.34
P2
1
/m
11
18
Li
3.4
Si
0.4
P
0.6
S
4
6.62E
-
4
0.29
P2
1
/m
11
18
Li
3.3
Si
0.3
P
0.7
S
4
1.02E
-
5
0.36
P2
1
/m
11
18
Li
3.2
Si
0.2
P
0.8
S
4
3.20E
-
6
0.37
P2
1
/m
11
18
Li
4
SiS
4
1.62E
-
8
0.56
P2
1
/m
11
18
Li
3.8
Si
0.8
P
0.2
S
4
8.07E
-
7
0.37
P2
1
/m
11
18
Li
3.6
Si
0.6
P
0.4
S
4
7.11E
-
5
0.34
P2
1
/m
11
18
Li
3.5
Si
0.5
P
0.5
S
4
1.61E
-
4
0.34
P2
1
/m
11
18
Li
3.4
Si
0.4
P
0.6
S
4
6.49E
-
4
0.29
P2
1
/m
11
18
Li
3.3
Si
0.3
P
0.7
S
4
9.84E
-
6
0.36
P2
1
/m
11
18
Li
3.2
Si
0.2
P
0.8
S
4
3.05E
-
6
0.37
P2
1
/m
11
18
Li
3.1
P
0.9
Si
0.1
O
4
7.47E
-
8
P21/m
11
19
Li
3.5
P
0.5
Si
0.5
O
4
2.89E
-
6
P21/m
11
19
Li
3.9
P
0.1
Si
0.9
O
4
1.99E
-
8
P2
1
/m
11
19
Li
3.7
P
0.3
Si
0.7
O
4
3.84E
-
7
P2
1
/m
11
35168
19
Li3InCl6
2.04E
-
3
0.35
C2/m
12
89617
20
Li
2
P
2
S
6
7.80E
-
11
0.48
C2/m
12
253894
21
Li
0.6
[Li
0.2
Sn
0.8
S
2
]
1.2E−4
0.17
C2/m
12
22
Li
3
(Mo
8
S
8
O
8
(OH)
8
(HW
O
5
(H
2
O)))*(H
2
O)
18
3.8E
-
7
0.62
C2/m
12
412011
23
Li
17
Sb
13
S
28
1.05E
-
9
0.4
C2/m
12
429902
24
Li
3
InBr
6
9.04E
-
4
C2/m
12
25
Li
3
YBr
6
1.92E
-
3
0.37
C2/m
12
26
Li
0.84
Sn
0.79
S
2
1.2E
-
4
0.17
C2/m
12
27
LiAlSi
4
O
10
1.01E
-
10
P2/c
13
194284
1
LiPO
3
1.00E
-
09
P2/c
13
51630
28
7
LiGaBr4
7.00E
-
6
0.54
P2
1
/c
14
61337
25
Li
2
SO
4
1.40E
-
14
1.1
P2
1
/c
14
2512
29
Li
3
BO
3
7.40E
-
11
0.63
P2
1
/c
14
9105
30
Li
6
Ge
2
O
7
8.50E
-
07
0.43
P2
1
/c
14
31050
31
LiAlCl
4
1.00E
-
06
0.47
P2
1
/c
14
35275
32
LiYO
2
1.80E
-
08
0.72
P2
1
/c
14
45511
33
LiBO
2
1.00E
-
08
0.71
P2
1
/c
14
200891
34
LiClC
3
H
7
NO
1.6E
-
4
0.881
P2
1
/c
14
238683
35
LaLiO
2
<1E
-
10
0.92
P2
1
/c
14
239278
36
(La
0.9
Sr
0.1
)LiO
2
6.29E
-
10
0.62
P2
1
/c
14
239279
36
La(Li
0.76
Mg
0.08
)O
2
7.27E
-
10
0.66
P2
1
/c
14
239280
36
Li
2.5
V
2
(PO
4
)
3
1.9E
-
7
P2
1
/c
14
240269
37
Li
4
Zn(PO
4
)
2
<1E
-
10
1.3
P2
1
/c
14
α
-
Li
4
Zn(P
O
4
)
2
255464
38
LiSbO
2
<1E
-
10
0.88
P2
1
/c
14
262075
39
Li
2
Sr
2
Al(PO
4
)
3
<1E
-
10
1.02
P2
1
/c
14
431319
40
Li
2
ZrO
3
6.10E
-
10
0.78
C2/c
15
94894
33
Li
6
Zr
2
O
7
5.20E
-
10
0.68
C2/c
15
73835
41
Li
3
AlF
6
5.00E
-
07
0.54
C2/c
15
85171
42
Li
2
SnS
3
1.50E
-
05
0.59
C2/c
15
251656
43
LiTa
2
PO
8
1.6E
-
3
0.32
C2/c
15
267438
44
LiBaP
2
O
7
1.00E
-
10
C2/c
15
280927
45
Li
3
Na
5
(TiS
4
)
2
8.80E
-
06
0.4
C2/c
15
391258
46
LiGd(PO
3
)
4
<1E
-
10
1.7
C2/c
15
416442
47
LiVO3
2.048E
-
9
C2/c
15
51443
48
8
Li
2
CrCl
4
<1E
-
10
1.22
C2/c
15
202627
49
Li
3
ErI
6
9.92E
-
5
0.37
C2/c
15
50
Li
3.7
Zn
0.7
Ga
0.3
(PO
4
)
2
<1E
-
10
0.91
P2
1
2
1
2
1
19
β’
-
Li
3.7
Zn
0.7
Ga
0.3
(P
O
4
)
2
255466
38
Li
3
SbS
4
1.5E
-
6
0.518
Pmn2
1
31
8407
51
Li
3
PS
4
2.60E
-
07
0.49
Pmn2
1
31
γ
-
Li
3
PS
4
180318
52
LiGaO
2
2.40E
-
14
0.86
Pna2
1
33
18152
53
LiB
6
O
9
F
5.40E
-
24
1.38
Pna2
1
33
420286
54
Li
3
SbS
3
1.00E
-
07
0.4
Pna2
1
33
424834
55
LiSi
2
N
3
6.17E
-
08
0.64
Cmc2
1
36
34118
56
Li
2
(PO
2
N)
<1E
-
10
0.57
Cmc2
1
36
188493
57
LiGa
2
GeS
6
3.80E
-
08
0.47
Fdd2
43
254406
58
La
0.64
Li
0.08
TiO
3
3.35E
-
4
Pmmm
47
92228
59
La
0.62
Li
0.14
TiO
3
4.42E
-
4
Pmmm
47
92231
59
La
0.595
Li
0.215
TiO
3
8.53E
-
4
Pmmm
47
92234
59
Li
0.4
Na
0.1
La
0.5
Nb
2
O
6
9.92E
-
6
Pmmm
47
180629
60
Li
0.3
Na
0.2
La
0.5
Nb
2
O
6
1.11E
-
5
Pmmm
47
180630
60
Li
0.2
Na
0.3
La
0.5
Nb
2
O
6
1.18E
-
5
Pmmm
47
180631
60
Li
0.1
Na
0.4
La
0.5
Nb
2
O
6
1.21E
-
5
Pmmm
47
180632
60
Li
0.07
Na
0.43
La
0.5
Nb
2
O
6
1.23E
-
5
Pmmm
47
180633
60
Li
0.04
Na
0.46
La
0.5
Nb
2
O
6
5.91E
-
6
Pmmm
47
180634
60
Li
0.02
Na
0.48
La
0.5
Nb
2
O
6
3.99E
-
6
Pmmm
47
180635
60
(Ag
0.33
Li
0.67
)
0.27
La
0.57
TiO
3
1E
-
4
0.30
Pmmm
47
61
(Ag
0.5
Li
0.5
)
0.27
La
0.57
TiO
3
2.3E
-
5
0.28
Pmmm
47
61
9
(Ag
0.67
Li
0.33
)
0.27
La
0.57
TiO
3
2E
-
7
0.37
Pmmm
47
61
Pr
0.56
Li
0.34
TiO
3.01
1E
-
6
0.47
Pmmm
47
62
Nd
0.55
Li
0.34
TiO
3
8E
-
7
0.53
Pmmm
47
62
Li
0.09
La
0.77
TiO
3
1.23E
-
4
Pmmm
47
63
Li
0.15
La
0.72
TiO
3
4.14E
-
4
Pmmm
47
63
Li
0.24
La
0.65
TiO
3
5.77E
-
4
Pmmm
47
63
Li
0.12
La
0.75
TiO
3
2.38E
-
4
Pmmm
47
63
Li
0.16
L
a
0.7
TiO
3
5.21E
-
4
Pmmm
47
63
Li
0.23
L
a
0.7
TiO
3
5.26E
-
4
Pmmm
47
63
Li
5
AlO
4
5.00E
-
10
0.99
Pmmn
59
16229
64
Li
14
Nd
5
(Si
11
N
19
O
5
)O
2
F
2
1.7E
-
10
0.69
Pmmn
59
262923
65
Li
5
GaO
4
5.00E
-
09
0.71
Pbca
61
α
-
Li
5
GaO
4
9082
64
Li
2
SiN
2
1.60E
-
07
Pbca
61
420126
66
Li
6.5
O
8
P
1.5
Si
0.5
4.49E
-
07
0.44
Pnma
62
238600
16
Li
3.4
Si
0.7
S
0.3
O
4
4.21E
-
7
Pnma
62
47145
67
Li
3.2
Si
0.6
S
0.4
O
4
1.32E
-
6
Pnma
62
67
Li
3.1
Si
0.55
S
0.45
O
4
3.14E
-
7
Pnma
62
67
Li
6.6
SiPO
8
1.48E
-
7
0.49
Pnma
62
238601
16
Li
4.2
Si
0.8
Al
0.2
S
4
2.40E
-
8
0.53
Pnma
62
18
Li
4.4
Si
0.6
Al
0.4
S
4
3.04E
-
8
0.52
Pnma
62
18
Li
4.6
Si
0.4
Al
0.6
S
4
1.45E
-
8
0.52
Pnma
62
18
Li
4.8
Si
0.2
Al
0.8
S
4
2.25E
-
7
0.52
Pnma
62
18
Li
3.8
Si
0.8
Al
0.2
S
4
2.38E
-
8
0.53
Pnma
62
18
Li
3.6
Si
0.6
Al
0.4
S
4
3.06E
-
8
0.52
Pnma
62
18