CIT-13: DO Family

Intergrowth Family CIT-13

Periodic Building Unit


	Periodic Building Unit (PerBU):	CFI layer

	Layer symmetry	P m m (2)

	Comment	To facilitate understanding of the connectivity patterns shown below, O atoms that connect to a single row of d4r units have been highlighted in the CFI layer shown to the right.

Connector

	Unit	d4r

References
	Kang, J.H., Xie, D., Zones, S.I., Smeets, S., McCusker, L.B. and Davis, M.E.
		"Synthesis and characterization of CIT-13, a germanosilicate molecular sieve with extra-large pore openings"
		Chem. Mater., 28, 6250-6259 (2016)

Connectivity pattern

Examples

Symmetry Operation^*	Translation^*	Comment	Image
	0	d4r units in position 1
	1/2a	d4r units in position 2
	0a + 1/2b
	1/2a +1/2b

^* relative to the previous layer of connectors

Positions of d4r unit connectors in a row
There are two possible positions for a row of d4r units above the CFI layer. The position of the first d4r unit (along a) determines the positions of all the other d4r units in that row.

Disorder along b: arrangements of the rows of d4r unit connectors
The arrangement of the rows of d4r units is not necessarily periodic along b. Each row can be the same as the neighboring one or shifted by 1/2a.

Effect on channel system
	The disorder does not block the channel system. However, the 10-ring channel becomes sinusoidal when both d4r positions are present in a single layer of d4r units (i.e. it is no longer straight as in polymorph A or B below).

Simplest ordered end members

The color of the connectors between the layers reflects those shown in the tables above.


Polymorph CIT-13_A

Cell Parameters:	orthorhombic	C m m m: (# 65)
	a = 27.2188 Å	b = 13.9547 Å	c = 10.5278 Å
	α = 90.0000°	β = 90.0000°	γ = 90.0000°
	Volume =	3998.8 Å³
Framework Density (FD_Si):	16.0

	Ring sizes (# T-atoms):	14 10 6 5 4
	Channel dimensionality:	Topological (pore opening > 6-ring): 2-dimensional

Maximum diameter of a sphere:
	that can be included	8.29 Å
	that can diffuse along	a: 2.38 Å	b: 4.28 Å	c: 7.5 Å
		[0 0 1] : 7.5 Å
		addional volume data

Composite Building Units:


d4r	mtt	cas	non	ton

In this space group and setting, the ordered connecting rows are along [001] and the layers are stacked along [100]

	Note: This polymorph has NOT been observed as a pure ordered material


Polymorph CIT-13_B

Cell Parameters:	orthohombic	I m m m: (# 71)
	a = 27.0454 Å	b = 13.6820 Å	c = 10.2908 Å
	α = 90.0000°	β = 90.0000°	γ = 90.0000°
	Volume =	3808.0 Å³
Framework Density (FD_Si):	16.8

	Ring sizes (# T-atoms):	14 10 6 5 4
	Channel dimensionality:	Topological (pore opening > 6-ring): 2-dimensional

Maximum diameter of a sphere:
	that can be included	8.28 Å
	that can diffuse along	a: 2.04 Å	b: 3.83 Å	c: 7.24 Å
		[0 0 1] : 7.24 Å
		addional volume data

Composite Building Units:


d4r	mtt	cas	non	ton

In this space group and setting, the ordered connecting rows are along [001] and the layers are stacked along [100]

	Note: This polymorph has NOT been observed as a pure ordered material


Polymorph CIT-13_C

Cell Parameters:	orthorhombic	C m c m: (# 63)
	a = 10.4578 Å	b = 27.7606 Å	c = 27.2022 Å
	α = 90.0000°	β = 90.0000°	γ = 90.0000°
	Volume =	7897.3 Å³
Framework Density (FD_Si):	16.2

	Ring sizes (# T-atoms):	14 10 6 5 4
	Channel dimensionality:	Topological (pore opening > 6-ring): 2-dimensional

Maximum diameter of a sphere:
	that can be included	8.14 Å
	that can diffuse along	a: 7.45 Å	b: 3.92 Å	c: 2.22 Å
		[1 0 0] : 7.45 Å
		addional volume data

Composite Building Units:


d4r	mtt	cas	non	ton

In this space group and setting, the ordered connecting rows are along [100] and the layers are stacked along [001]

	Note: This polymorph has NOT been observed as a pure ordered material