Maxima and minima of Young's modulus (GPa) for the MIL-68 MOFs. Table S6. Maxima and minima of Young's modulus (GPa) for NOTT-401 and the CAU-10.
Theoretical study of mechanical anisotropy of rod-packed MOFs formed by {M(O,OH)(CO2)2}n rod SBUs
Supporting Information Maxim Peskov, Eugeny V. Alexandrov, Andrey V. Goltsev, Vladislav A. Blatov
Table S1. Monkhorst-Pack (MP) k-point grids used in the calculations. Table S2. Optimized unit cell parameters of metal-organic frameworks. Table S3. Maxima and minima of Young’s modulus (GPa) for MIL-60(V), MIL-118(Al), MIL116(Al), MIL-122(Al), and MIL-122(Ga). Table S4. Maxima and minima of Young’s modulus (GPa) for CPF-1(Mg) and NOTT-400(Sc). Table S5. Maxima and minima of Young’s modulus (GPa) for the MIL-68 MOFs. Table S6. Maxima and minima of Young’s modulus (GPa) for NOTT-401 and the CAU-10 MOFs. Table S7. Maxima and minima of Young's modulus (GPa) for MIL-53, MIL-121, MIL-61. Table S8. Maxima and minima of Young's modulus (GPa) for Al(OH)(1,4-NDC)·2H2O. Table S9. Maxima and minima of Young's modulus (GPa) for CAU-8. Table S10. Underlying topology of 23 metal-organic frameworks. Table S11. Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio of 23 metal-organic frameworks. Figure S1. Cartesian projections of shear modulus for (a) MIL-118, (b) MIL-116, (c) MIL-60. Figure S2. Cartesian projections of linear compressibility for (a) MIL-118, (b) MIL-116, (c) MIL-60. Figure S3. Cartesian projections of Poisson's ratio for (a) MIL-118, (b) MIL-116, (c) MIL-60. Figure S4. Cartesian projections of shear modulus for (a) NOTT-400 and (b) CPF-1. Figure S5. Cartesian projections of linear compressibility for (a) NOTT-400 and (b) CPF-1. Figure S6. Cartesian projections of Poisson's ratio for (a) NOTT-400 and (b) CPF-1. Figure S1. Cartesian projections of shear modulus for (a) MIL-122(Al) and (b) MIL-122(Ga). Figure S8. Cartesian projections of linear compressibility for (a) MIL-122(Al) and (b) MIL122(Ga). Figure S9. Cartesian projections of Poisson's ratio for (a) MIL-122(Al) and (b) MIL-122(Ga). Figure S10. Cartesian projections of shear modulus for (a) NOTT-401, (b) CAU-10(Sc), (c) CAU-10(Al), (d) CAU-10(Al), and (e) CAU-10(Al). Figure S11. Cartesian projections of linear compressibility for (a) NOTT-401, (b) CAU-10(Sc), (c) CAU-10(Al), (d) CAU-10(Al), and (e) CAU-10(Al).
Figure S12. Cartesian projections of Poisson's ratio for (a) NOTT-401, (b) CAU-10(Sc), (c) CAU-10(Al), (d) CAU-10(Al), and (e) CAU-10(Al). Figure S13. Cartesian projections of shear modulus for (a) MIL-53(Al), (b) MIL-53(Fe), (c) MIL-53(Ga), and (d) MIL-53(V). Figure S14. Cartesian projections of linear compressibility for (a) MIL-53(Al), (b) MIL-53(Fe), (c) MIL-53(Ga), and (d) MIL-53(V). Figure S15. Cartesian projections of Poisson's ratio for (a) MIL-53(Al), (b) MIL-53(Fe), (c) MIL-53(Ga), and (d) MIL-53(V). Figure S16. Cartesian projections of shear modulus for MIL-121. Figure S17. Cartesian projections of linear compressibility for MIL-121. Figure S18. Cartesian projections of Poisson's ratio for MIL-121. Figure S19. Cartesian projections of shear modulus for MIL-61. Figure S20. Cartesian projections of linear compressibility for MIL-61. Figure S21. Cartesian projections of Poisson's ratio for MIL-61. Figure S22. Cartesian projections of shear modulus for Al(OH)(1,4-NDC)·2H2O. Figure S23. Cartesian projections of linear compressibility for Al(OH)(1,4-NDC)·2H2O. Figure S2. Cartesian projections of Poisson's ratio for Al(OH)(1,4-NDC)·2H2O. Figure S25. Cartesian projections of shear modulus for CAU-8. Figure S26. Cartesian projections of linear compressibility for CAU-8. Figure S27. Cartesian projections of Poisson's ratio for CAU-8. Figure S28. Cartesian projections of shear modulus for (a) MIL-68(Fe) and (b) MIL-68(V). Figure S29. Cartesian projections of linear compressibility for (a) MIL-68(Fe) and (b) MIL68(V). Figure S30. Cartesian projections of Poisson's ratio for (a) MIL-68(Fe) and (b) MIL-68(V).
Table S1. Monkhorst-Pack (MP) k-point grids used in the calculations RefCode
GUXQAR
MP k-points irreduc.
unit cell parameters (from experiment) Sp. Gr.
a, Å
b, Å
c, Å
angle, °
P-1
6.3758
6.8840
9.0254
α=69.01
k-points 4x4x3
26
2x4x3
12
β=85.20 γ=79.45 GUKVEO
Pbam
11.3322 6.6189
NUFYAP
P21/c
9.5182
10.0695 6.6464
β=91.26
3x3x4
14
NUFYET
P21/c
9.6501
10.0585 6.7507
β=92.48
2x2x2
8
SABVUN
Imma
6.6085
16.6750 12.8130
4x2x2
12
POJTOY
C2/c
21.2693 6.7589
6.8838
β=114.63 2 x 2 x 4
12
LOQLIN01 C2/c
19.8330 6.8556
6.7143
β=103.88 2 x 3 x 5
16
ASOHUL
Pnma
17.6956 6.8745
11.9303
2x4x2
12
RAWZIA
C2/c
17.5448 13.5781 6.6642
GUXQEV
Pnma
14.8860 6.9164
XOCROY
C2/c
EXEQII
8.7217
β=113.20 1 x 2 x 3
4
10.6669
2x4x2
8
11.7300 6.7420
17.5780 β=90.00
2x4x2
12
I4122
15.3470
12.3845
2x2x2
6
HAFVUH
I4122
15.2927
12.3010
3x3x4
9
CELZOK
I41/amd
21.4917
10.1810
1x1x2
2
WOJJOV
P4/nmm 21.1012
6.6095
1x1x4
3
XADCOW
Cmcm
21.3011 36.8730 6.8883
2x1x5
6
LOQLIN
Cmcm
21.1760 36.7030 6.7423
1x1x3
2
ATOTIM
Cmcm
21.2105 36.7210 6.8606
2x1x5
6
EXEQEE
I41/amd
22.6050
12.4740
1x1x2
2
PEYSUJ
I41/amd
21.5064
10.1648
1x1x2
2
CELZUQ
I41
21.5470
10.3780
1x1x3
2
CELZIE
I41/a
21.3609
10.5698
1x1x2
2
ZESZEE
I41/a
13.0625
52.5650
3x3x1
3
Table S2. Optimized unit cell parameters of metal-organic frameworks RefCode
GUXQAR
unit cell (from experiment)
unit cell (calculated)
a, Å
b, Å
c, Å
angle, °
a, Å
b, Å
c, Å
angle,°
6.3758
6.8840
9.0254
α =69.01
6.4273
6.9160
9.1251
67.908
β =85.20
85.999
γ =79.45
79.133
GUKVEO
11.3322 6.6189
NUFYAP
9.5182
10.0695 6.6464
β =91.26
9.5622
10.3939 6.7209
92.091
NUFYET
9.6501
10.0585 6.7507
β =92.48
9.7120
10.4142 6.8430
92.485
SABVUN
6.6085
16.6750 12.8130
6.7418
16.8676 12.9886
POJTOY
21.2693 6.7589
6.8838
β=114.63 17.4049 13.9556 6.6797
112.53
LOQLIN01
19.8330 6.8556
6.7143
β=103.88 17.9085 13.9611 6.8269
112.54
ASOHUL
17.6956 6.8745
11.9303
RAWZIA
17.5448 13.5781 6.6642
GUXQEV
14.8860 6.9164
10.6669
14.9616 7.1006
10.7551
XOCROY
11.7300 6.7420
17.5780 β =90
11.6225 6.7896
17.7681 90.462
EXEQII
15.3470
12.3845
15.5251
12.5593
HAFVUH
15.2927
12.3010
15.3144
12.6133
CELZOK
21.4917
10.1810
21.7670
10.6609
WOJJOV
21.1012
6.6095
21.5513
6.7450
XADCOW
21.3011 36.8730 6.8883
21.1638 36.2584 6.6898
LOQLIN
21.1760 36.7030 6.7423
21.5627 36.9155 6.8836
ATOTIM
21.2105 36.7210 6.8606
21.5124 36.8005 6.9975
EXEQEE
22.6050
12.4740
22.8236
12.8221
PEYSUJ
21.5064
10.1648
21.7945
10.6343
8.7217
11.8675 6.7144
17.6781 6.9851
8.7046
12.2450
β=113.20 17.6321 13.7175 6.7807
112.74
CELZUQ
21.5470
10.3780
21.7945
10.6343
CELZIE
21.3609
10.5698
21.7806
10.7254
ZESZEE
13.0625
52.5650
13.3068
53.1281
Table S3. Maxima and minima of Young’s modulus (GPa) for MIL-60(V) (RefCode: GUXQAR), MIL-118(Al) (RefCode: GUKVEO), MIL-116(Al) (RefCode: XOCROY), MIL122(Al) (RefCode: NUFYAP), and MIL-122(Ga) (RefCode: NUFYET) Related SBU Rod Diagonal of ligand wide aperture narrow aperture between rod and ligand Anisotropy Voigt
MIL-60(V) 73.1 116.8, 108.0 69.5 13.219 72, 19.0574 26.0(125º)/ 8.835 66.868
MIL-116(Al) 104.313 189.503, 194.84 26.9
MIL-118(Al) MIL-122(Al) MIL-122(Ga) 107.9 109.8 90.4 134.26 14.8
27.4
24.8
150.417
110.7
212.0
184.8
58.3(49º), 22.1098 8.812 95.433
31.8
77.0/51.1
9.37 68.88
7.733 92.955
86.0(θ=30º)/ 66.2(38º) 7.451 85.941
Table S4. Maxima and minima of Young’s modulus (GPa) for CPF-1(Mg) (RefCode: HAFVUH) and NOTT-400(Sc) (RefCode: EXEQII) Related SBU Rod Ligand wide aperture of channel narrow aperture of channel between rod and ligand
CPF-1(Mg) 72.4 34.8 5.6 5.6 31.8 (θ=56º) 12.91 33.863 5.44 -0.52253
Anisotropy Average (Voigt) βmin νmin
NOTT-400(Sc) 85.6 41.5 2.9 2.9 40.4 (θ=65º) 29.05 41.476 4.9445 -1.4961
Table S5. Maxima and minima of Young’s modulus (GPa) for the MIL-68 MOFs Related SBU Rod Ligand wide aperture of channel narrow aperture of channel Minima between rod and ligands max/min Voigt βmin νmin
MIL-68(V) 33.44(001) 33.697(100), 20.0(110) 19.2(110) 25.4998(010) 13.498(012)
MIL-68(Ga) 36.1795(001) 35.2885(100), 29.5(110) 28.8(110) 33.0854(010) 12.3814(012)
MIL-68(Fe) 42.2787 55.9057(100), 31.0(110) 28.9(110) 43.1451(010) 19.9076(012)
2.5 23.16 8.562 0.061359
2.9 25.718 12.521 0.0936
2.8 33.003 8.3631 0.0843
Table S6. Maxima and minima of Young’s modulus (GPa) for NOTT-401 (RefCode: EXEQEE) and the CAU-10 MOFs Related SBU
NOTT-401
CAU-10-H (CELZUQ)
Rod Ligand wide aperture of channel narrow aperture of channel between rod and ligand Anisotropy Voigt βmin νmin
5.5058(001) 10.8 55.0809(100) 77.221 5.7746(110) 10.14 5.7746(110)
CAU-10-CH3 (CELZOK)
CAU-10-Br (PEYSUJ)
5.125(001) 78.3769(100;010) 17.941(011)
CAU-10OCH3 (CELZIE) 2.9 77.6 22.7
10.14
17.941(011)
22.7
19.7
29.6(66.9º)
38.5(θ=67º)
43.0(70.5º)
44.5(63º)
10 25.681 -0.969 -0.322
7.616 35.054 8.468 -0.21493
15.29 35.436 2.8652 -0.32789
51.5 (θ=71.4º) 26.34 38.517 -3.7781 -0.98331
11.0 79.7 19.7
7.218 40.772 4.9201 -0.23251
Table S7. Maxima and minima of Young's modulus (GPa) for MIL-53, MIL-121, MIL-61 Related SBU
MIL-53(Al) (SABVUN)
MIL-53(V) (ASOHUL)
MIL-53(Fe) (POJTOY)
MIL-121(Al) (RAWZIA)
41.0 71.4 1.4
MIL-53(Ga) (LOQLIN01 ) 32.6 66.7, 67.0 0.8
50.4 96.0, 96.4 2.2
55.7 87.4 20.1
MIL-61(V) (GUXQEV ) 58.7 86.5, 86.6 44.6
Rod Ligand wide aperture of channel narrow aperture of channel between rod and ligand Anisotropy Voigt βmin νmin
56.0 79.9 0.8 2.7
7.4
1.7
4.0
23.1
52.0
27.1(65º)
25.0 (φ=50º) 50 37.209 -162.62 -1.1713
21.1 (θ=41º), 21.2(θ=37º) 83.01 33.191 -260.28 -1.9564
30.0 (θ=41º), 32.6 (θ=41º) 43.7 48.133 -72.875 -1.0642
39(40º)/49(47º)
14.5 (011), 23.4 (110) 5.959 48.383 4.9966 -0.01
95.87 41.801 -281.06 -2.4248
4.335 54.098 1.9117 -0.1583
Table S8. Maxima and minima of Young's modulus (GPa) for Al(OH)(1,4-NDC)·2H2O (RefCode: WOJJOV) Related SBU Rod Ligand wide aperture of channel narrow aperture of channel between rod and ligand Anisotropy Voigt βmin νmin
Al(OH)(1,4-NDC)·2H2O 50 78.9 9.1 9.1 29.8 (θ=42º) 8.661 41.934 7.8777 -0.0781
Table S9. Maxima and minima of Young's modulus (GPa) for CAU-8 (RefCode: ZESZEE) Related SBU Rod Ligand wide aperture of channel narrow aperture of channel between rod and ligand between rods Anisotropy Voigt βmin νmin
CAU-8 12.5, 12.5 23.9 12.5 23.9 9.4(θ=53º) 2.38 10.06 10.994 29.38 -0.24197
Table S10. Underlying topology of 23 metal-organic frameworks RefCode
Material
Metal
Ligand
CN link
Underlying net
WOJJOV
Al(OH)(1,4-ndc)
Al
naphthalene-1,4dicarboxylate
4
crb
PEYSUJ
CAU-10-Br
Al
5-bromoisophthalate
4
gis
CELZOK
CAU-10-CH3
Al
5-methylisophthalate
4
gis
CELZUQ
CAU-10-H
Al
isophthalate
4
gis
CELZIE
CAU-10-OCH3
Al
5-methoxyisophthalate
4
gis
ZESZEE
CAU-8
Al
4,4'-carbonyldibenzoate
4
4/5/t1
HAFVUH
CPF-1
Mg
biphenyl-3,3',5,5'-tetracarboxylate
8
cda
XOCROY
MIL-116(Al)
Al
1,4-dicarboxy-benzene2,3,5,6-tetracarboxylate
8
mog
GUKVEO
MIL-118(Al)
Al
benzene-1,2,4,5-tetracarboxylate
8
mog
RAWZIA
MIL-121(Al)
Al
dihydrogen pyromellitate
4
dia
NUFYAP
MIL-122(Al)
Al
1,4,5,8-naphthalenetetracarboxylate
8
mog
NUFYET
MIL-122(Ga)
Ga
1,4,5,8-naphthalenetetracarboxylate
8
mog
SABVUN
MIL-53(Al)
Al
benzene-1,4-dicarboxylate
4
dia
POJTOY
MIL-53(Fe)
Fe
terephthalate
4
dia
LOQLIN01
MIL-53(Ga)
Ga
terephthalate
4
dia
ASOHUL
MIL-53(V)
V
benzene-1,4-dicarboxylate
4
dia
GUXQAR
MIL-60(V)
V
1,2,4,5-benzenetetracarboxylate
8
mog
GUXQEV
MIL-61(V)
V
benzene-2,4,5-tricarboxylato-1-
4
dia
carboxylate XADCOW
MIL-68(Fe)
Fe
benzene-1,4dicarboxylate
4
bik
LOQLIN
MIL-68(Ga)
Ga
terephthalate
4
bik
ATOTIM
MIL-68(V)
V
terephthalate
4
bik
EXEQII
NOTT-400
Sc
biphenyl-3,3',5,5'tetracarboxylate
8
cda
EXEQEE
NOTT-401
Sc
thiophene-2,5dicarboxylate
4
gis
Table S11. Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio of 23 metal-organic frameworks Material
М
Young modulus, GPa
Shear modulus, GPa
Linear Poisson’s –1 compressibility, TPa ratio
min
max
max/ min min
max
min
max
min
max
Al(OH)(1 ,4-ndc)
Al
9.12
78.97
8.7
2.4
34.93
7.88
13.7
-0.08
0.91
CAU-10Br
Al
11.05
79.74
7.2
5.58
37.27
4.92
77.02
-0.23
0.77
CAU-10CH3
Al
5.13
78.38
15.3
3.72
36.11
2.87
177.49
-0.33
0.79
CAU-10H
Al
10.14
77.22
7.6
2.7
36.07
8.47
85.15
-0.21
0.88
CAU-10OCH3
Al
2.95
77.48
26.3
2.41
36.43
-3.78
307.54
-0.98
1.23
CAU-8
Al
2.38
23.95
10.1
0.66
7.46
29.38
78.43
-0.24
0.91
CPF-1
M g
5.61
72.44
12.9
1.47
19.67
5.44
12.13
-0.52
1.32
MIL116(Al)
Al
22.12
194.84
8.8
7.39
72.29
-2.63
24.33
-0.37
1.28
MIL118(Al)
Al
14.33
134.23
9.4
5.93
42.31
-6.19
51.03
-0.41
1.56
MIL121(Al)
Al
20.19
87.39
4.3
6.32
41.31
1.91
14.57
-0.16
0.91
MIL122(Al)
Al
27.43
212.14
7.7
15.4 9
61.52
-1.48
29.34
-0.16
0.98
MIL122(Ga)
Ga
24.82
184.97
7.5
16.5
50.8
-1.77
33.04
-0.11
0.98
MIL53(Al)
Al
0.84
79.58
94.7
0.35
32.24
-281.1
537.79
-2.42
3.1
MIL53(Fe)
Fe
2.21
93.83
42.5
0.74
45.31
-72.87
116.97
-1.06
2.06
MIL53(Ga)
Ga
0.81
67.16
82.9
0.29
31.99
-260.28
410.16
-1.96
2.87
MIL53(V)
V
1.43
71.18
49.8
0.7
24.34
-162.6
404.48
-1.31
2.79
MIL60(V)
V
13.22
116.71
8.8
4.6
42.85
-3.09
33.29
-0.36
1.26
MIL61(V)
V
14.54
86.65
6
4.18
33.98
5
13.24
-0.01
0.81
MIL68(Fe)
Fe
19.91
55.91
2.8
6.54
21.58
8.36
19.26
0.06
0.61
MIL68(Ga)
Ga
12.38
36.18
2.92
3.65
15.91
12.52
19.84
0.09
0.7
MIL68(V)
V
13.5
33.7
2.5
4.16
15.81
8.56
22.19
0.06
0.72
NOTT400
Sc
2.95
85.68
29
0.76
23.56
4.94
12.5
-1.5
2.26
NOTT401
Sc
5.51
55.08
10
1.52
26.43
-0.97
144.9
-0.32
1.01
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
Figure S3. Cartesian projections of shear modulus for (a) MIL-118, (b) MIL-116, (c) MIL-60.
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
Figure S4. Cartesian projections of linear compressibility for (a) MIL-118, (b) MIL-116, (c) MIL60.
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
Figure S5. Cartesian projections of Poisson's ratio for (a) MIL-118, (b) MIL-116, (c) MIL-60.
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S6. Cartesian projections of shear modulus for (a) NOTT-400 (EXEQII) and (b) CPF-1 (HAFVUH).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S7. Cartesian projections of linear compressibility for (a) NOTT-400 (EXEQII) and (b) CPF-1 (HAFVUH).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S8. Cartesian projections of Poisson's ratio for (a) NOTT-400 (EXEQII) and (b) CPF-1 (HAFVUH).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S9. Cartesian projections of shear modulus for (a) MIL-122(Al) (NUFYAP) and (b) MIL-122(Ga) (NUFYET).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S10. Cartesian projections of linear compressibility for (a) MIL-122(Al) (NUFYAP) and (b) MIL-122(Ga) (NUFYET).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S11. Cartesian projections of Poisson's ratio for (a) MIL-122(Al) (NUFYAP) and (b) MIL-122(Ga) (NUFYET).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
(e) (100)
(010)
(001)
Figure S12. Cartesian projections of shear modulus for (a) NOTT-401 (CELZOK), (b) CAU10(Sc) (EXEQEE), (c) CAU-10(Al) (PEYSUJ), (d) CAU-10(Al) (CELZUQ), and (e) CAU10(Al) (CELZIE).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
(e) (100)
(010)
(001)
Figure S13. Cartesian projections of linear compressibility for (a) NOTT-401 (CELZOK), (b) CAU-10(Sc) (EXEQEE), (c) CAU-10(Al) (PEYSUJ), (d) CAU-10(Al) (CELZUQ), and (e) CAU-10(Al) (CELZIE).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
(e) (100)
(010)
(001)
Figure S14. Cartesian projections of Poisson's ratio for (a) NOTT-401 (CELZOK), (b) CAU10(Sc) (EXEQEE), (c) CAU-10(Al) (PEYSUJ), (d) CAU-10(Al) (CELZUQ), and (e) CAU10(Al) (CELZIE).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
Figure S15. Cartesian projections of shear modulus for (a) MIL-53(Al) (SABVUN), (b) MIL53(Fe) (POJTOY), (c) MIL-53(Ga) (LOQLIN01), and (d) MIL-53(V) (ASOHUL).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
Figure S16. Cartesian projections of linear compressibility for (a) MIL-53(Al) (SABVUN), (b) MIL-53(Fe) (POJTOY), (c) MIL-53(Ga) (LOQLIN01), and (d) MIL-53(V) (ASOHUL).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
(c) (100)
(010)
(001)
(d) (100)
(010)
(001)
Figure S17. Cartesian projections of Poisson's ratio for (a) MIL-53(Al) (SABVUN), (b) MIL53(Fe) (POJTOY), (c) MIL-53(Ga) (LOQLIN01), and (d) MIL-53(V) (ASOHUL).
(100)
(010)
(001)
Figure S18. Cartesian projections of shear modulus for MIL-121 (RAWZIA).
(100)
(010)
(001)
Figure S19. Cartesian projections of linear compressibility for MIL-121 (RAWZIA).
(100)
(010)
(001)
Figure S20. Cartesian projections of Poisson's ratio for MIL-121 (RAWZIA).
(100)
(010)
(001)
Figure S21. Cartesian projections of shear modulus for MIL-61 (GUXQEV).
(100)
(010)
(001)
Figure S22. Cartesian projections of linear compressibility for MIL-61 (GUXQEV).
(100)
(010)
(001)
Figure S23. Cartesian projections of Poisson's ratio for MIL-61 (GUXQEV).
(100)
(010)
(001)
Figure S24. Cartesian projections of shear modulus for Al(OH)(1,4-NDC)·2H2O (WOJJOV).
(100)
(010)
(001)
Figure S25. Cartesian projections of linear compressibility for Al(OH)(1,4-NDC)·2H2O (WOJJOV).
(100)
(010)
(001)
Figure S26. Cartesian projections of Poisson's ratio for Al(OH)(1,4-NDC)·2H2O (WOJJOV).
(100)
(010)
(001)
Figure S27. Cartesian projections of shear modulus for CAU-8 (ZESZEE).
(100)
(010)
(001)
Figure S28. Cartesian projections of linear compressibility for CAU-8 (ZESZEE).
(100)
(010)
(001)
Figure S29. Cartesian projections of Poisson's ratio for CAU-8 (ZESZEE).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S30. Cartesian projections of shear modulus for (a) MIL-68(Fe) (XADCOW) and (b) MIL-68(V) (ATOTIM).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S31. Cartesian projections of linear compressibility for (a) MIL-68(Fe) (XADCOW) and (b) MIL-68(V) (ATOTIM).
(a) (100)
(010)
(001)
(b) (100)
(010)
(001)
Figure S32. Cartesian projections of Poisson's ratio for (a) MIL-68(Fe) (XADCOW) and (b) MIL-68(V) (ATOTIM).
