Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na2Ca[(UO2)(CO3)3]·(5+x)H2O

A sample of uranyl carbonate mineral andersonite, Na2Ca[(UO2)(CO3)3]·5−6H2O, originating from the Cane Springs Canyon, San Juan Co., UT, USA was studied using single-...

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Main Authors:	Vladislav V. Gurzhiy, Maria G. Krzhizhanovskaya, Alina R. Izatulina, Ginger E. Sigmon, Sergey V. Krivovichev, Peter C. Burns
Format:	Article
Language:	English
Published:	MDPI AG 2018-12-01
Series:	Minerals
Subjects:	andersonite uranium carbonate crystal structure minerals X-ray diffraction structural complexity
Online Access:	https://www.mdpi.com/2075-163X/8/12/586

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spelling	doaj-523466f502f441c69c6203eb594bf7f62020-11-24T21:28:33ZengMDPI AGMinerals2075-163X2018-12-0181258610.3390/min8120586min8120586Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>OVladislav V. Gurzhiy0Maria G. Krzhizhanovskaya1Alina R. Izatulina2Ginger E. Sigmon3Sergey V. Krivovichev4Peter C. Burns5Department of Crystallography, Institute of Earth Sciences, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, RussiaDepartment of Crystallography, Institute of Earth Sciences, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, RussiaDepartment of Crystallography, Institute of Earth Sciences, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, RussiaDepartment of Civil and Environmental Engineering and Earth Sciences, University of Notre Dame, Notre Dame, IN 46556, USADepartment of Crystallography, Institute of Earth Sciences, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, RussiaDepartment of Civil and Environmental Engineering and Earth Sciences, University of Notre Dame, Notre Dame, IN 46556, USAA sample of uranyl carbonate mineral andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·5−6H<sub>2</sub>O, originating from the Cane Springs Canyon, San Juan Co., UT, USA was studied using single-crystal and powder X-ray diffraction at various temperatures. Andersonite is trigonal, <i>R</i>−3<i>m</i>, <i>a</i> = 17.8448(4), <i>c</i> = 23.6688(6) Å, <i>V</i> = 6527.3(3) Å<sup>3</sup>, <i>Z</i> = 18, <i>R</i><sub>1</sub> = 0.018. Low-temperature SCXRD determined the positions of H atoms and disordered H<sub>2</sub>O molecules, arranged within the zeolite-like channels. The results of high-temperature PXRD experiments revealed that the structure of andersonite is stable up to 100 °C; afterwards, it loses crystallinity due to release of H<sub>2</sub>O molecules. Taking into account the well-defined presence of H<sub>2</sub>O molecules forming channels’ walls that to the total of five molecules p.f.u., we suggest that the formula of andersonite is Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O, where <i>x</i> ≤ 1. The thermal behavior of andersonite is essentially anisotropic with the lowest values of the main thermal expansion coefficients in the direction perpendicular to the channels (plane (001)), while the maximal expansion is observed along the <i>c</i> axis—in the direction of channels. The thermal expansion around 80 °C within the (001) plane becomes negative due to the total release of “zeolitic„ H<sub>2</sub>O molecules. The information-based structural complexity parameters of andersonite were calculated after the removal of all the disordered atoms, leaving only the predominantly occupied sites, and show that the crystal structure of the mineral should be described as complex, possessing 4.535 bits/atom and 961.477 bits/cell, which is comparative to the values for another very common natural uranyl carbonate, liebigite.https://www.mdpi.com/2075-163X/8/12/586andersoniteuraniumcarbonatecrystal structuremineralsX-ray diffractionstructural complexity
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Vladislav V. Gurzhiy Maria G. Krzhizhanovskaya Alina R. Izatulina Ginger E. Sigmon Sergey V. Krivovichev Peter C. Burns
spellingShingle	Vladislav V. Gurzhiy Maria G. Krzhizhanovskaya Alina R. Izatulina Ginger E. Sigmon Sergey V. Krivovichev Peter C. Burns Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O Minerals andersonite uranium carbonate crystal structure minerals X-ray diffraction structural complexity
author_facet	Vladislav V. Gurzhiy Maria G. Krzhizhanovskaya Alina R. Izatulina Ginger E. Sigmon Sergey V. Krivovichev Peter C. Burns
author_sort	Vladislav V. Gurzhiy
title	Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O
title_short	Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O
title_full	Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O
title_fullStr	Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O
title_full_unstemmed	Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O
title_sort	structure refinement and thermal stability studies of the uranyl carbonate mineral andersonite, na<sub>2</sub>ca[(uo<sub>2</sub>)(co<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)h<sub>2</sub>o
publisher	MDPI AG
series	Minerals
issn	2075-163X
publishDate	2018-12-01
description	A sample of uranyl carbonate mineral andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·5−6H<sub>2</sub>O, originating from the Cane Springs Canyon, San Juan Co., UT, USA was studied using single-crystal and powder X-ray diffraction at various temperatures. Andersonite is trigonal, <i>R</i>−3<i>m</i>, <i>a</i> = 17.8448(4), <i>c</i> = 23.6688(6) Å, <i>V</i> = 6527.3(3) Å<sup>3</sup>, <i>Z</i> = 18, <i>R</i><sub>1</sub> = 0.018. Low-temperature SCXRD determined the positions of H atoms and disordered H<sub>2</sub>O molecules, arranged within the zeolite-like channels. The results of high-temperature PXRD experiments revealed that the structure of andersonite is stable up to 100 °C; afterwards, it loses crystallinity due to release of H<sub>2</sub>O molecules. Taking into account the well-defined presence of H<sub>2</sub>O molecules forming channels’ walls that to the total of five molecules p.f.u., we suggest that the formula of andersonite is Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O, where <i>x</i> ≤ 1. The thermal behavior of andersonite is essentially anisotropic with the lowest values of the main thermal expansion coefficients in the direction perpendicular to the channels (plane (001)), while the maximal expansion is observed along the <i>c</i> axis—in the direction of channels. The thermal expansion around 80 °C within the (001) plane becomes negative due to the total release of “zeolitic„ H<sub>2</sub>O molecules. The information-based structural complexity parameters of andersonite were calculated after the removal of all the disordered atoms, leaving only the predominantly occupied sites, and show that the crystal structure of the mineral should be described as complex, possessing 4.535 bits/atom and 961.477 bits/cell, which is comparative to the values for another very common natural uranyl carbonate, liebigite.
topic	andersonite uranium carbonate crystal structure minerals X-ray diffraction structural complexity
url	https://www.mdpi.com/2075-163X/8/12/586
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Structure Refinement and Thermal Stability Studies of the Uranyl Carbonate Mineral Andersonite, Na<sub>2</sub>Ca[(UO<sub>2</sub>)(CO<sub>3</sub>)<sub>3</sub>]·(5+<i>x</i>)H<sub>2</sub>O

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