Two Crystal Structures of Ba2+- and Tl+-Exchanged Zeolite X, Ba30Tl32 Si100Al92O384 -FAU and Ba13Tl66 Si100Al92O384 -FAU

다국어 초록 (Multilingual Abstract)

Two crystal structures of fully dehydrated Ba²+- and
Tl＋-exchanged zeolite X, Ba30Tl32-X (a = 25.214(2)
A) and Ba13Tl66-X (a = 25.167(2) A), have been
determined by using single-crystal X-ray diffraction techniques in
the cubic space group Fdbar3 at 21(1)℃. Their
structures were refined to the final error indices R1 = 0.053 and
ωR₂ = 0.116 with 637 reflections and R₁ = 0.060 and ωR₂= 0.126 with 628 reflections, for which Fo > 4σ(Fo). In the
structure of Ba30Tl32-X, 30 Ba2+ ions were found at
three crystallographic sites: 7 Ba2+ ions per unit cell occupy
site I at the centers of the D6Rs, 3 Ba2+ ions occupy the
32-fold site I′. and the remaining 20 Ba2+ ions are at
site II in the supercage. Thirty-two Tl+ ions were located at
four crystallographic sites: 14 Tl+ ions occupy the 32-fold site
I′ in the sodalite cavity opposite the D6Rs, 10 Tl+ ions
occupy the 32-fold site II supercage and the remaining 8 Tl+ ions
occupy two different III′ sites. In the structure of
Ba13Tl66-X, 13 Ba2+ ions were found at three
crystallographic sites: 1 at site I, 6 at site II and 6 at
III′ Sixty-six Tl+ ions are found at four
crystallographic sites: 31 at site I′ 26 at site II and the
remaining 9 at two different III′ sites with occupancies of
3 and 6.

다국어 초록 (Multilingual Abstract)

Two crystal structures of fully dehydrated Ba²+- and
Tl＋-exchanged zeolite X, Ba30Tl32-X (a = 25.214(2)
A) and Ba13Tl66-X (a = 25.167(2) A), have been
determined by using single-crystal X-ray diffraction techniques in
the cubic space group Fdbar3 at 21(1)℃. Their
structures were refined to the final error indices R1 = 0.053 and
ωR₂ = 0.116 with 637 reflections and R₁ = 0.060 and ωR₂= 0.126 with 628 reflections, for which Fo > 4σ(Fo). In the
structure of Ba30Tl32-X, 30 Ba2+ ions were found at
three crystallographic sites: 7 Ba2+ ions per unit cell occupy
site I at the centers of the D6Rs, 3 Ba2+ ions occupy the
32-fold site I′. and the remaining 20 Ba2+ ions are at
site II in the supercage. Thirty-two Tl+ ions were located at
four crystallographic sites: 14 Tl+ ions occupy the 32-fold site
I′ in the sodalite cavity opposite the D6Rs, 10 Tl+ ions
occupy the 32-fold site II supercage and the remaining 8 Tl+ ions
occupy two different III′ sites. In the structure of
Ba13Tl66-X, 13 Ba2+ ions were found at three
crystallographic sites: 1 at site I, 6 at site II and 6 at
III′ Sixty-six Tl+ ions are found at four
crystallographic sites: 31 at site I′ 26 at site II and the
remaining 9 at two different III′ sites with occupancies of
3 and 6.

참고문헌 (Reference)

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