Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy

Abstract

Anhydrous chlorides-CaCl 2 , and KCaCl 3 (chlorocalcite) were identified as mineral inclusions in halite from the Siberian Large Igneous Province at the contact of magmatic intrusions and evaporates. Chlorocalcite was also found as daughter mineral in polyphase hypersaline inclusions. While Raman spectra of KCaCl 3 (chlorocalcite) in natural inclusions are similar to spectra of synthetic analogue, the Raman spectra of natural CaCl 2 do not correspond to the published Raman spectra of synthetic CaCl 2. Simulations of Raman spectra using ab initio density-functional theory (DFT) allowed us to calculate the spectra of individual polymorphs of CaCl 2 and to discriminate anhydrous CaCl 2 phases in natural inclusions and synthetic CaCl 2. In the spectrum of the Pbcn polymorph of CaCl 2 twelve different peaks could be identified at 74,

Application of Raman spectroscopy for identification of rinneite (K3NaFeCl6) in inclusions in minerals

“…These magmatic rocks of Permian-Triassic age form the Siberian Traps Large Igneous Province. Earlier studies showed that heating of the evaporate sequences resulted in the origin of Ca-bearing chloride minerals (chlorocalcite KCaCl 3 and hydrophilite CaCl 2 ) documented in NaCl deposits [23,24] and chlorocalcite in KCl deposits [25]. In this study, we document rinneite, found just in KCl deposits, intimately associated with chlorocalcite and hydrous phase (CaCl 2 Á6H 2 O) in contrast to reported Fe-free association of anhydrous chlorides [23].…”

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

“…51,53 The photoluminescence of another halide perovskite RbCaCl 3 phosphor activated with 3d elements Cu + and Mn 2+ was discussed in the reported literature. 54 The investigations of physical properties and structural stability have been done at ambient pressure 50,55,56 for experimentally synthesized Ca based alkali halide perovskite KCaCl 3 , 57 but the attempt of applying pressure on this perovskite has yet to be done. As a result, the goal of this research is to use the rst-principles calculations to examine the geometric structure, electronic, optical, and mechanical properties of non-toxic cubic halide perovskite KCaCl 3 under hydrostatic pressure and assess the results to explore the effects of pressure.…”

Micro‐Raman study of cesanite (Ca2Na3 (OH)(SO4)3) in chloride segregations from Udachnaya‐East kimberlites

“…[14] A number of unusual minerals in kimberlites of Udachnaya-East pipe have been described and characterized. [15][16][17] Current work continues a series of Raman characterizations of minerals [18,19] within chloride segregations as opposed to descriptions of alkali compounds in kimberlite groundmass and secondary inclusions in olivin.…”