Crystal structure of the Fe-member of usovite
Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetradecafluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite st...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2015-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989015009251 |
| _version_ | 1798031004201385984 |
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| author | Matthias Weil |
| author_facet | Matthias Weil |
| author_sort | Matthias Weil |
| collection | DOAJ |
| description | Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetradecafluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe2+ cations replacing the Mg2+ cations. The principal building units are distorted [CaF8] square-antiprisms (point group symmetry 2), [FeF6] octahedra (point group symmetry -1) and [AlF6] octahedra that are condensed into undulating 2∞[CaFeAl2F14]4− layers parallel (100). The Ba2+ cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310 (15)Fe0.690 (15)Al2F14 [model (I)] and Ba2CaFe0.90 (1)Al2F14 [model (II)]. |
| first_indexed | 2024-04-11T19:50:16Z |
| format | Article |
| id | doaj.art-630ca87042cd421985198ecea5c46840 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T19:50:16Z |
| publishDate | 2015-06-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-630ca87042cd421985198ecea5c468402022-12-22T04:06:20ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-06-0171664064310.1107/S2056989015009251br2250Crystal structure of the Fe-member of usoviteMatthias Weil0Institute for Chemical Technologies and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt 9/164-SC, A-1060 Vienna, AustriaCrystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetradecafluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe2+ cations replacing the Mg2+ cations. The principal building units are distorted [CaF8] square-antiprisms (point group symmetry 2), [FeF6] octahedra (point group symmetry -1) and [AlF6] octahedra that are condensed into undulating 2∞[CaFeAl2F14]4− layers parallel (100). The Ba2+ cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310 (15)Fe0.690 (15)Al2F14 [model (I)] and Ba2CaFe0.90 (1)Al2F14 [model (II)].http://scripts.iucr.org/cgi-bin/paper?S2056989015009251crystal structureusoviteFe-containing usovitedisorderfluorides |
| spellingShingle | Matthias Weil Crystal structure of the Fe-member of usovite Acta Crystallographica Section E: Crystallographic Communications crystal structure usovite Fe-containing usovite disorder fluorides |
| title | Crystal structure of the Fe-member of usovite |
| title_full | Crystal structure of the Fe-member of usovite |
| title_fullStr | Crystal structure of the Fe-member of usovite |
| title_full_unstemmed | Crystal structure of the Fe-member of usovite |
| title_short | Crystal structure of the Fe-member of usovite |
| title_sort | crystal structure of the fe member of usovite |
| topic | crystal structure usovite Fe-containing usovite disorder fluorides |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989015009251 |
| work_keys_str_mv | AT matthiasweil crystalstructureofthefememberofusovite |