Crystal structure of a hydrogen sulfide sorption complex of zeolite LTA

Abstract

3 ¯ m at 21(1) °C. The structure was refined to the final error indices R = 0.047 and R w = 0.033 with 153 reflections for which I > 3σ(I). Twelve H 2 S molecules are sorbed per unit cell. Eight Na + ions are found at two different 6-oxygen-ring sites, where each coordinates to three framework oxygens at ca. 2.32(2) Å. Six of the eight Na + ions extend 0.47(1) Å into the large cavity from the (111) planes of the 6 rings, where each coordinates at 2.98(2) Å to one H 2 S sulfur in the large cavity. The remaining two 6 ring Na + ions do not associate with H 2 S and are located near the centers of their 6 rings. Three Na + ions are found in 8-oxygen-ring planes, where each coordinates to one framework oxygen at 2.39(2) Å and to two H 2 S sulfurs in the large cavities at 2.74(3) Å. The twelfth Na + ion coordinates to the four framework oxygens of a 4-ring at 2.71 (3) Å, and to one or two of the above H 2 S molecules at 2.78(6) Å. The sodalite cavities are empty.