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The Stuffed Framework Structure of BaGa2O4

✍ Scribed by V. Kahlenberg; R.X. Fischer; J.B. Parise


Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
264 KB
Volume
154
Category
Article
ISSN
0022-4596

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✦ Synopsis


Crystals of barium monogallate were obtained by growth from a stoichiometric melt at 13503C. The hexagonal crystals belong to space group P6 3 , a ‫؍‬ 18.6403(7) A s and c ‫؍‬ 8.6801(2) A s , V ‫؍‬ 2611.9(2) A s 3 , Z ‫؍‬ 24, D calc. ‫؍‬ 5.20 g cm ؊3 . The structure was solved by Patterson techniques using a single crystal di4raction data set. Merohedral twinning of the crystal (twin element 2 [110] ) was accounted for in the re5nement calculations (wR2 ‫؍‬ 0.056 for 4183 re6ections). The main structural features of BaGa 2 O 4 are layers of six-membered rings of GaO 4 tetrahedra perpendicular to the c-axis. The stacking of the layers parallel to c results in a three-dimensional framework containing tunnels, where the barium cations are located. Within a single layer two di4erent types of ditrigonal-shaped six-membered rings are distinguished on the basis of relative orientation of up (U) and down (D) pointing apices of adjacent tetrahedra: one-fourth of the rings have an UDUDUD topology, whereas the sequences of directedness of the remaining rings is UUUDDD. The structure is isotypic with KAlGeO 4 . It is the 5rst member of this structure family containing exclusively trivalent tetrahedral ions of only one chemical species and divalent nonframework cations within the channels.


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Single-crystal X-ray study T = 120 K Mean () = 0.000 A Disorder in main residue R factor = 0.018 wR factor = 0.039 Data-to-parameter ratio = 10.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.