Crystal Lab › Frameworks & porous solids

ZIF-8 (zinc 2-methylimidazolate) Zn(mim)₂

Zeolitic imidazolate framework (sodalite topology) · space group I-₄₃m (No. 217) · Z = 12

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Symmetry elements and Wyckoff positions (interactive)

ZIF-8 (zinc 2-methylimidazolate) in I-43m

Setting

Loading the group…

Model atom x

x = 0.10, y = 0.17, z = 0.08

Unit cell

Lattice constants: a = 17.033 Å, b = 17.033 Å, c = 17.033 Å; α = 90°, β = 90°, γ = 90°
Cell volume: 4941.7 Å³
Atoms in the cell: 348 (Zn 12, N 48, C 96, H 192)
Formula units Z: 12
Calculated density: 0.94 g cm⁻³
Shortest contact: 0.903 Å

Coordination

Zn: CN 4 at 1.99 Å (4 N)
N: CN 2 at 1.33 Å (2 C)
C: CN 3 at 1.33 Å (0.5 N + 2 H)
H: CN 1 at 0.93 Å (1 C)

About the structure

Zn²⁺ tetrahedrally bonded to four imidazolate N atoms, Zn–Im–Zn angles ≈ 145° like Si–O–Si in zeolites: the framework has the sodalite topology (compare sodalite in this lab) with much larger cages.
Hydrophobic 3.4 Å windows that flex open for larger molecules; used for gas storage, membranes and drug encapsulation. Hydrogens omitted.
Coordinates from the Crystallography Open Database, entry 7111973 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out. Some sites are partially occupied in the real crystal.

Atom positions (fractional, one cell)

Atom	x	y	z
Zn	0.5000	0.0000	0.7500
Zn	0.0000	0.5000	0.2500
Zn	0.5000	0.7500	0.0000
Zn	0.5000	0.0000	0.2500
Zn	0.5000	0.2500	0.0000
Zn	0.2500	0.0000	0.5000
Zn	0.7500	0.0000	0.5000
Zn	0.7500	0.5000	0.0000
Zn	0.0000	0.7500	0.5000
Zn	0.0000	0.2500	0.5000
Zn	0.2500	0.5000	0.0000
Zn	0.0000	0.5000	0.7500
N	0.4100	0.0318	0.6824
N	0.0318	0.5900	0.3176
N	0.5900	0.9682	0.6824
N	0.9682	0.4100	0.3176
N	0.5900	0.6824	0.9682
N	0.4100	0.9682	0.3176
N	0.5900	0.3176	0.0318
N	0.3176	0.9682	0.4100
N	0.5900	0.0318	0.3176
N	0.6824	0.9682	0.5900
N	0.6824	0.4100	0.0318
N	0.0318	0.6824	0.4100
N	0.9682	0.3176	0.4100
N	0.6824	0.5900	0.9682
N	0.9682	0.6824	0.5900
N	0.3176	0.5900	0.0318
N	0.3176	0.4100	0.9682
N	0.0318	0.3176	0.5900
N	0.9682	0.5900	0.6824
N	0.0318	0.4100	0.6824
N	0.4100	0.3176	0.9682
N	0.4100	0.6824	0.0318
N	0.3176	0.0318	0.5900
N	0.6824	0.0318	0.4100
N	0.9100	0.5318	0.1824
N	0.5318	0.0900	0.8176
N	0.0900	0.4682	0.1824
N	0.4682	0.9100	0.8176
N	0.0900	0.1824	0.4682
N	0.9100	0.4682	0.8176
N	0.0900	0.8176	0.5318
N	0.8176	0.4682	0.9100
N	0.0900	0.5318	0.8176
N	0.1824	0.4682	0.0900
N	0.1824	0.9100	0.5318
N	0.5318	0.1824	0.9100
N	0.4682	0.8176	0.9100
N	0.1824	0.0900	0.4682
N	0.4682	0.1824	0.0900
N	0.8176	0.0900	0.5318
N	0.8176	0.9100	0.4682
N	0.5318	0.8176	0.0900
N	0.4682	0.0900	0.1824
N	0.5318	0.9100	0.1824
N	0.9100	0.8176	0.4682
N	0.9100	0.1824	0.5318
N	0.8176	0.5318	0.0900
N	0.1824	0.5318	0.9100
C	0.3770	0.9935	0.6230
C	0.9935	0.6230	0.3770
C	0.6230	0.0065	0.6230
C	0.0065	0.3770	0.3770
C	0.6230	0.6230	0.0065
C	0.3770	0.0065	0.3770
C	0.6230	0.3770	0.9935
C	0.6230	0.9935	0.3770
C	0.0065	0.6230	0.6230
C	0.3770	0.6230	0.9935
C	0.3770	0.3770	0.0065
C	0.9935	0.3770	0.6230
C	0.8770	0.4935	0.1230
C	0.4935	0.1230	0.8770
C	0.1230	0.5065	0.1230
C	0.5065	0.8770	0.8770
C	0.1230	0.1230	0.5065
C	0.8770	0.5065	0.8770
C	0.1230	0.8770	0.4935
C	0.1230	0.4935	0.8770
C	0.5065	0.1230	0.1230
C	0.8770	0.1230	0.4935
C	0.8770	0.8770	0.5065
C	0.4935	0.8770	0.1230
C	0.3691	0.1014	0.6866
C	0.1014	0.6309	0.3134
C	0.6309	0.8985	0.6866
C	0.8985	0.3691	0.3134
C	0.6309	0.6866	0.8985
C	0.3691	0.8985	0.3134
C	0.6309	0.3134	0.1014
C	0.3134	0.8985	0.3691
C	0.6309	0.1014	0.3134
C	0.6866	0.8985	0.6309
C	0.6866	0.3691	0.1014
C	0.1014	0.6866	0.3691
C	0.8985	0.3134	0.3691
C	0.6866	0.6309	0.8985
C	0.8985	0.6866	0.6309
C	0.3134	0.6309	0.1014
C	0.3134	0.3691	0.8985
C	0.1014	0.3134	0.6309
C	0.8985	0.6309	0.6866
C	0.1014	0.3691	0.6866
C	0.3691	0.3134	0.8985
C	0.3691	0.6866	0.1014
C	0.3134	0.1014	0.6309
C	0.6866	0.1014	0.3691
C	0.8691	0.6015	0.1866
C	0.6015	0.1309	0.8134
C	0.1309	0.3986	0.1866
C	0.3986	0.8691	0.8134
C	0.1309	0.1866	0.3986
C	0.8691	0.3986	0.8134
C	0.1309	0.8134	0.6015
C	0.8134	0.3986	0.8691
C	0.1309	0.6015	0.8134
C	0.1866	0.3986	0.1309
C	0.1866	0.8691	0.6015
C	0.6015	0.1866	0.8691
C	0.3986	0.8134	0.8691
C	0.1866	0.1309	0.3986
C	0.3986	0.1866	0.1309
C	0.8134	0.1309	0.6015
C	0.8134	0.8691	0.3986
C	0.6015	0.8134	0.1309
C	0.3986	0.1309	0.1866
C	0.6015	0.8691	0.1866
C	0.8691	0.8134	0.3986
C	0.8691	0.1866	0.6015
C	0.8134	0.6015	0.1309
C	0.1866	0.6015	0.8691
H	0.3786	0.1418	0.7222
H	0.1418	0.6214	0.2778
H	0.6214	0.8582	0.7222
H	0.8582	0.3786	0.2778
H	0.6214	0.7222	0.8582
H	0.3786	0.8582	0.2778
H	0.6214	0.2778	0.1418
H	0.2778	0.8582	0.3786
H	0.6214	0.1418	0.2778
H	0.7222	0.8582	0.6214
H	0.7222	0.3786	0.1418
H	0.1418	0.7222	0.3786
H	0.8582	0.2778	0.3786
H	0.7222	0.6214	0.8582
H	0.8582	0.7222	0.6214
H	0.2778	0.6214	0.1418
H	0.2778	0.3786	0.8582
H	0.1418	0.2778	0.6214
H	0.8582	0.6214	0.7222
H	0.1418	0.3786	0.7222
H	0.3786	0.2778	0.8582
H	0.3786	0.7222	0.1418
H	0.2778	0.1418	0.6214
H	0.7222	0.1418	0.3786
H	0.8786	0.6418	0.2222
H	0.6418	0.1214	0.7778
H	0.1214	0.3582	0.2222
H	0.3582	0.8786	0.7778
H	0.1214	0.2222	0.3582
H	0.8786	0.3582	0.7778
H	0.1214	0.7778	0.6418
H	0.7778	0.3582	0.8786
H	0.1214	0.6418	0.7778
H	0.2222	0.3582	0.1214
H	0.2222	0.8786	0.6418
H	0.6418	0.2222	0.8786
H	0.3582	0.7778	0.8786
H	0.2222	0.1214	0.3582
H	0.3582	0.2222	0.1214
H	0.7778	0.1214	0.6418
H	0.7778	0.8786	0.3582
H	0.6418	0.7778	0.1214
H	0.3582	0.1214	0.2222
H	0.6418	0.8786	0.2222
H	0.8786	0.7778	0.3582
H	0.8786	0.2222	0.6418
H	0.7778	0.6418	0.1214
H	0.2222	0.6418	0.8786
C	0.4053	0.9143	0.5947
C	0.9143	0.5947	0.4053
C	0.5947	0.0857	0.5947
C	0.0857	0.4053	0.4053
C	0.5947	0.5947	0.0857
C	0.4053	0.0857	0.4053
C	0.5947	0.4053	0.9143
C	0.5947	0.9143	0.4053
C	0.0857	0.5947	0.5947
C	0.4053	0.5947	0.9143
C	0.4053	0.4053	0.0857
C	0.9143	0.4053	0.5947
C	0.9053	0.4143	0.0947
C	0.4143	0.0947	0.9053
C	0.0947	0.5857	0.0947
C	0.5857	0.9053	0.9053
C	0.0947	0.0947	0.5857
C	0.9053	0.5857	0.9053
C	0.0947	0.9053	0.4143
C	0.0947	0.4143	0.9053
C	0.5857	0.0947	0.0947
C	0.9053	0.0947	0.4143
C	0.9053	0.9053	0.5857
C	0.4143	0.9053	0.0947
H	0.4010	0.8768	0.6365
H	0.8768	0.5990	0.3635
H	0.5990	0.1232	0.6365
H	0.1232	0.4010	0.3635
H	0.5990	0.6365	0.1232
H	0.4010	0.1232	0.3635
H	0.5990	0.3635	0.8768
H	0.3635	0.1232	0.4010
H	0.5990	0.8768	0.3635
H	0.6365	0.1232	0.5990
H	0.6365	0.4010	0.8768
H	0.8768	0.6365	0.4010
H	0.1232	0.3635	0.4010
H	0.6365	0.5990	0.1232
H	0.1232	0.6365	0.5990
H	0.3635	0.5990	0.8768
H	0.3635	0.4010	0.1232
H	0.8768	0.3635	0.5990
H	0.1232	0.5990	0.6365
H	0.8768	0.4010	0.6365
H	0.4010	0.3635	0.1232
H	0.4010	0.6365	0.8768
H	0.3635	0.8768	0.5990
H	0.6365	0.8768	0.4010
H	0.9010	0.3768	0.1365
H	0.3768	0.0990	0.8635
H	0.0990	0.6232	0.1365
H	0.6232	0.9010	0.8635
H	0.0990	0.1365	0.6232
H	0.9010	0.6232	0.8635
H	0.0990	0.8635	0.3768
H	0.8635	0.6232	0.9010
H	0.0990	0.3768	0.8635
H	0.1365	0.6232	0.0990
H	0.1365	0.9010	0.3768
H	0.3768	0.1365	0.9010
H	0.6232	0.8635	0.9010
H	0.1365	0.0990	0.6232
H	0.6232	0.1365	0.0990
H	0.8635	0.0990	0.3768
H	0.8635	0.9010	0.6232
H	0.3768	0.8635	0.0990
H	0.6232	0.0990	0.1365
H	0.3768	0.9010	0.1365
H	0.9010	0.8635	0.6232
H	0.9010	0.1365	0.3768
H	0.8635	0.3768	0.0990
H	0.1365	0.3768	0.9010
H	0.4592	0.9183	0.5785
H	0.9183	0.5408	0.4215
H	0.5408	0.0817	0.5785
H	0.0817	0.4592	0.4215
H	0.5408	0.5785	0.0817
H	0.4592	0.0817	0.4215
H	0.5408	0.4215	0.9183
H	0.4215	0.0817	0.4592
H	0.5408	0.9183	0.4215
H	0.5785	0.0817	0.5408
H	0.5785	0.4592	0.9183
H	0.9183	0.5785	0.4592
H	0.0817	0.4215	0.4592
H	0.5785	0.5408	0.0817
H	0.0817	0.5785	0.5408
H	0.4215	0.5408	0.9183
H	0.4215	0.4592	0.0817
H	0.9183	0.4215	0.5408
H	0.0817	0.5408	0.5785
H	0.9183	0.4592	0.5785
H	0.4592	0.4215	0.0817
H	0.4592	0.5785	0.9183
H	0.4215	0.9183	0.5408
H	0.5785	0.9183	0.4592
H	0.9592	0.4183	0.0785
H	0.4183	0.0408	0.9215
H	0.0408	0.5817	0.0785
H	0.5817	0.9592	0.9215
H	0.0408	0.0785	0.5817
H	0.9592	0.5817	0.9215
H	0.0408	0.9215	0.4183
H	0.9215	0.5817	0.9592
H	0.0408	0.4183	0.9215
H	0.0785	0.5817	0.0408
H	0.0785	0.9592	0.4183
H	0.4183	0.0785	0.9592
H	0.5817	0.9215	0.9592
H	0.0785	0.0408	0.5817
H	0.5817	0.0785	0.0408
H	0.9215	0.0408	0.4183
H	0.9215	0.9592	0.5817
H	0.4183	0.9215	0.0408
H	0.5817	0.0408	0.0785
H	0.4183	0.9592	0.0785
H	0.9592	0.9215	0.5817
H	0.9592	0.0785	0.4183
H	0.9215	0.4183	0.0408
H	0.0785	0.4183	0.9592
H	0.3738	0.8976	0.5511
H	0.8976	0.6262	0.4489
H	0.6262	0.1024	0.5511
H	0.1024	0.3738	0.4489
H	0.6262	0.5511	0.1024
H	0.3738	0.1024	0.4489
H	0.6262	0.4489	0.8976
H	0.4489	0.1024	0.3738
H	0.6262	0.8976	0.4489
H	0.5511	0.1024	0.6262
H	0.5511	0.3738	0.8976
H	0.8976	0.5511	0.3738
H	0.1024	0.4489	0.3738
H	0.5511	0.6262	0.1024
H	0.1024	0.5511	0.6262
H	0.4489	0.6262	0.8976
H	0.4489	0.3738	0.1024
H	0.8976	0.4489	0.6262
H	0.1024	0.6262	0.5511
H	0.8976	0.3738	0.5511
H	0.3738	0.4489	0.1024
H	0.3738	0.5511	0.8976
H	0.4489	0.8976	0.6262
H	0.5511	0.8976	0.3738
H	0.8738	0.3976	0.0511
H	0.3976	0.1262	0.9489
H	0.1262	0.6024	0.0511
H	0.6024	0.8738	0.9489
H	0.1262	0.0511	0.6024
H	0.8738	0.6024	0.9489
H	0.1262	0.9489	0.3976
H	0.9489	0.6024	0.8738
H	0.1262	0.3976	0.9489
H	0.0511	0.6024	0.1262
H	0.0511	0.8738	0.3976
H	0.3976	0.0511	0.8738
H	0.6024	0.9489	0.8738
H	0.0511	0.1262	0.6024
H	0.6024	0.0511	0.1262
H	0.9489	0.1262	0.3976
H	0.9489	0.8738	0.6024
H	0.3976	0.9489	0.1262
H	0.6024	0.1262	0.0511
H	0.3976	0.8738	0.0511
H	0.8738	0.9489	0.6024
H	0.8738	0.0511	0.3976
H	0.9489	0.3976	0.1262
H	0.0511	0.3976	0.8738

Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.

Other frameworks & porous solids

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Open ZIF-8 (zinc 2-methylimidazolate) in the 3D viewer → · All structures