CaB2S4O16: A Borosulfate Exhibiting a New Structure Type with Phyllosilicate Analogue Topology

被引：23

作者：

Bruns, Joern ^{[1
]}

Podewitz, Maren ^{[1
]}

Schauperl, Michael ^{[1
]}

Joachim, Bastian ^{[2
]}

Liedl, Klaus R. ^{[1
]}

Huppertz, Hubert ^{[1
]}

机构：

[1] Leopold Franzens Univ Innsbruck, Inst Allgemeine Anorgan & Theoret Chem, Innrain 80-82, A-6020 Innsbruck, Austria

[2] Leopold Franzens Univ Innsbruck, Inst Mineral & Petrog, Innrain 52, A-6020 Innsbruck, Austria

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2017年 / 23卷 / 66期

基金：

奥地利科学基金会;

关键词：

borosulfate; calcium; crystal structure; DFT; vibrational spectroscopy; INITIO HARTREE-FOCK; AB-INITIO; CRYSTAL-STRUCTURES; FREQUENCIES; CHEMISTRY; ALKALI; NA;

D O I：

10.1002/chem.201704228

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction of Ca(CO3) with H3BO3 in oleum (20% SO3) yielded colorless single-crystals of CaB2S4O16 (monoclinic, P2(1)/c, a=5.5188(2), b=15.1288(6), c=13.2660(6) angstrom, beta=92.88(1)degrees, V=1106.22(8) angstrom(3)). X-ray single-crystal structure analysis revealed a phyllosilicate-analogue anionic sub-structure, forming 2D infinite anionic layers, which exhibit an un-precedented arrangement of condensed twelve-membered (zwolfer) and four-membered (vierer) rings of corner-shared (SO4) and (BO4) tetrahedra. Charge compensation is achieved by Ca2+ cations, residing exclusively above the centers of the twelve-membered rings. DFT investigations on the solid-state structure corroborate the experimental findings and allow for a detailed valuation of charge distribution within the anionic network and an assignment of vibrational frequencies.

引用

页码：16773 / 16781

页数：9

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