{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:53:31Z","timestamp":1787028811213,"version":"build-2736575974"},"reference-count":43,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2021,4,23]],"date-time":"2021-04-23T00:00:00Z","timestamp":1619136000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"INRTU Council","award":["18-RAS-2020"],"award-info":[{"award-number":["18-RAS-2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Elpidite belongs to a special group of microporous zirconosilicates, which are of great interest due to their capability to uptake various molecules and ions, e.g., some radioactive species, in their structural voids. The results of a combined electron probe microanalysis and single-crystal X-ray diffraction study of the crystals of elpidite from Burpala (Russia) and Khan-Bogdo (Mongolia) deposits are reported. Some differences in the chemical compositions are observed and substitution at several structural positions within the structure of the compounds are noted. Based on the obtained results, a detailed crystal\u2013chemical characterization of the elpidites under study was carried out. Three different structure models of elpidite were simulated: Na2ZrSi6O15\u03873H2O (related to the structure of Russian elpidite), partly Ca-replaced Na1.5Ca0.25ZrSi6O15\u03872.75H2O (close to elpidite from Mongolia), and a hypothetical CaZrSi6O15\u03872H2O. The vibration spectra of the models were obtained and compared with the experimental one, taken from the literature. The strong influence of water molecule vibrations on the shape of IR spectra of studied structural models of elpidite is discussed in the paper.<\/jats:p>","DOI":"10.3390\/ma14092160","type":"journal-article","created":{"date-parts":[[2021,4,24]],"date-time":"2021-04-24T21:49:20Z","timestamp":1619300960000},"page":"2160","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["New Insights into the Crystal Chemistry of Elpidite, Na2Zr[Si6O15]\u00b73H2O and (Na1+YCax\u25a11\u2212X\u2212Y)\u03a3=2Zr[Si6O15]\u00b7(3\u2212X)H2O, and Ab Initio Modeling of IR Spectra"],"prefix":"10.3390","volume":"14","author":[{"given":"Alexander","family":"Bogdanov","sequence":"first","affiliation":[{"name":"Vinogradov Institute of Geochemistry, Siberian Branch of the Russian Academy of Sciences, 664033 Irkutsk, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7155-6784","authenticated-orcid":false,"given":"Ekaterina","family":"Kaneva","sequence":"additional","affiliation":[{"name":"Vinogradov Institute of Geochemistry, Siberian Branch of the Russian Academy of Sciences, 664033 Irkutsk, Russia"},{"name":"Department of Subsoil Use, Irkutsk National Research Technical University, 664074 Irkutsk, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6810-8649","authenticated-orcid":false,"given":"Roman","family":"Shendrik","sequence":"additional","affiliation":[{"name":"Vinogradov Institute of Geochemistry, Siberian Branch of the Russian Academy of Sciences, 664033 Irkutsk, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,4,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1070\/RC2004v073n03ABEH000825","article-title":"Crystal chemistry, properties and synthesis of microporous silicates containing transition elements","volume":"73","author":"Chukanov","year":"2004","journal-title":"Russ. Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"173","DOI":"10.2138\/rmg.2005.57.6","article-title":"Microporous mixed octahedral-pentahedral-tetrahedral framework silicates","volume":"57","author":"Rocha","year":"2005","journal-title":"Rev. Mineral. Geochem."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1180\/mgm.2020.13","article-title":"A structure hierarchy for silicate minerals: Chain, ribbon, and tube silicates","volume":"84","author":"Day","year":"2020","journal-title":"Mineral. Mag."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1158","DOI":"10.2138\/am.2008.2965","article-title":"New insights into the crystal chemistry of epididymite and eudidymite from Malosa, Malawi: A single-crytal neutron diffraction study","volume":"93","author":"Gatta","year":"2008","journal-title":"Am. Mineral."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1502","DOI":"10.2138\/am-2015-5092","article-title":"Yusupovite, Na2Zr(Si6O15)(H2O)3, a new mineral species from Darai-Pioz alkaline massif and its implications as a new microporous filter for large ions","volume":"100","author":"Agakhanov","year":"2015","journal-title":"Am. Min."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1134\/S1063774511050117","article-title":"Crystal chemistry of elpidite from Khan Bogdo (Mongolia) and its K- and Rb-exchanged forms","volume":"56","author":"Zubkova","year":"2011","journal-title":"Crystallogr. Rep."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Zubkova, N.V., Nikolova, R.P., Chukanov, N.V., Kostov-Kytin, V.V., Pekov, I.V., Varlamov, D.A., Larikova, T.S., Kazheva, O.N., Chervonnaya, N.A., and Shilov, G.V. (2019). Crystal Chemistry and Properties of Elpidite and Its Ag-Exchanged Forms. Minerals, 9.","DOI":"10.3390\/min9070420"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"2424","DOI":"10.2138\/am-2014-4906","article-title":"Armstrongite from Khan Bogdo (Mongolia): Crystal structure determination and implications for zeolite-like cation exchange properties","volume":"99","author":"Mesto","year":"2014","journal-title":"Am. Mineral."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1180\/minmag.2016.080.018","article-title":"On the compositional variability of dalyite, K2ZrSi6O15: A new occurrence from Terceira, Azores","volume":"80","author":"Jeffery","year":"2016","journal-title":"Mineral. Mag."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1180\/mgm.2018.152","article-title":"A structure hierarchy for silicate minerals: Sheet silicates","volume":"83","author":"Hawthorne","year":"2019","journal-title":"Mineral. Mag."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Kostov-Kytin, V.V., and Kerestedjian, T.N. (2020). Rietveld analysis of elpidite framework flexibility using in situ powder XRD data of thermally treated samples. Minerals, 10.","DOI":"10.3390\/min10070639"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"105","DOI":"10.2138\/rmg.2005.57.4","article-title":"Heterosilicates with tetrahedral-octahedral frameworks: Mineralogical and crystal-chemical aspects","volume":"57","author":"Chukanov","year":"2005","journal-title":"Rev. Mineral. Geochem."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1134\/S0020168511050165","article-title":"Dehydration kinetics of the microporous zirconosilicate elpidite","volume":"47","author":"Chukanov","year":"2011","journal-title":"Inorg. Mater."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1134\/S0020168511050232","article-title":"Dehydration-induced structural transformations of the microporous zirconosilicate elpidite","volume":"47","author":"Zubkova","year":"2011","journal-title":"Inorg. Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.micromeso.2016.02.049","article-title":"Dehydration and thermal stability of elpidite: An in-situ single crystal X-ray diffraction study","volume":"227","author":"Cametti","year":"2016","journal-title":"Microporous Mesoporous Mater."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1252","DOI":"10.1134\/S0022476614070087","article-title":"Structural evolution of microporous zirconosilicate elpidite under high pressure","volume":"55","author":"Seryotkin","year":"2014","journal-title":"J. Struct. Chem."},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Zubkova, N.V., Pekov, I.V., Chukanov, N.V., Yapaskurt, V.O., Turchkova, A.G., Larikova, T.S., and Pushcharovsky, D.Y. (2020). A highly hydrated variety of elpidite from the Khibiny alkaline complex, Kola Peninsula, Russia. Mineral. Mag., 1\u20137.","DOI":"10.1180\/mgm.2020.96"},{"key":"ref_18","unstructured":"(Bruker APEX2, 2007). Bruker APEX2, version 2.0-2."},{"key":"ref_19","unstructured":"(Bruker SAINT, 2007). Bruker SAINT, version 6.0."},{"key":"ref_20","unstructured":"Sheldrick, G.M. (2003). SADABS, Program for Empirical Absorption Correction of Area Detector Data, University of G\u00f6ttingen."},{"key":"ref_21","unstructured":"Sheldrick, G.M. (XPREP, 2008). XPREP, version 2008\/2."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1487","DOI":"10.1107\/S0021889803021800","article-title":"Crystals version 12: Software for guided crystal structure analysis","volume":"36","author":"Betteridge","year":"2003","journal-title":"J. App. Cryst."},{"key":"ref_23","first-page":"907","article-title":"Site populations in minerals: Terminology and presentation of results of crystal-structure refinement","volume":"33","author":"Hawthorne","year":"1995","journal-title":"Can. Mineral."},{"key":"ref_24","first-page":"106","article-title":"The crystal structure of elpidite","volume":"58","author":"Cannillo","year":"1973","journal-title":"Am. Mineral. J. Earth Planet. Mater."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Kaneva, E., Shendrik, R.Y., Radomskaya, T.A., and Suvorova, L.A. (2020). Fedorite from Murun alkaline complex (Russia): Spectroscopy and crystal chemical features. Minerals, 10.","DOI":"10.3390\/min10080702"},{"key":"ref_26","first-page":"562","article-title":"Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen","volume":"B71","author":"Hawthorne","year":"2015","journal-title":"Acta Crystallogr."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B Condenc. Matter."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"136406","DOI":"10.1103\/PhysRevLett.100.136406","article-title":"Restoring the density-gradient expansion for exchange in solids and surfaces","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"15569","DOI":"10.1038\/s41598-020-72631-1","article-title":"Structural and vibrational properties of agrellite","volume":"10","author":"Kaneva","year":"2020","journal-title":"Sci. Rep."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.scriptamat.2015.07.021","article-title":"First-principles phonon calculations in materials science","volume":"108","author":"Togo","year":"2015","journal-title":"Scr. Mater."},{"key":"ref_31","first-page":"045112","article-title":"Linear optical properties in the projector-augmented wave methodology","volume":"B73","author":"Hummer","year":"2006","journal-title":"Phys. Rev."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"12452","DOI":"10.1039\/C7CP01680H","article-title":"Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: Vibrational spectra and thermal transport","volume":"19","author":"Skelton","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1107\/S0021889811038970","article-title":"VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data","volume":"44","author":"Momma","year":"2011","journal-title":"J. Appl. Crystallogr."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"821","DOI":"10.3749\/canmin.1400105","article-title":"Hydroterskite: A new mineral species from the Saint-Amable sill, Quebec, and comparison with terskite and elpidite","volume":"53","author":"Grice","year":"2015","journal-title":"Can. Mineral."},{"key":"ref_35","first-page":"24","article-title":"Features of the crystal structure of calcium-containing elpidite","volume":"23","author":"Sapozhnikov","year":"1978","journal-title":"Sov. Phys. Crystallogr."},{"key":"ref_36","doi-asserted-by":"crossref","unstructured":"Chukanov, N.V. (2014). Infrared Spectra of Mineral Species, Springer.","DOI":"10.1007\/978-94-007-7128-4"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1016\/0022-4596(92)90094-C","article-title":"Structural characterization of R2BaCuO5 (R = Y, Lu, Yb, Tm, Er, Ho, Dy, Gd, Eu and Sm) oxides by X-ray and neutron diffraction","volume":"100","author":"Martinez","year":"1992","journal-title":"J. Solid State Chem."},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"Brown, I.D. (2006). The Chemical Bond In Inorganic Chemistry: The Bond Valence Model, Oxford University Press.","DOI":"10.1093\/acprof:oso\/9780199298815.001.0001"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1061","DOI":"10.1127\/0935-1221\/2009\/0021-1957","article-title":"Crystal chemistry and nomenclature of the lovozerite group","volume":"21","author":"Pekov","year":"2009","journal-title":"Eur. J. Miner."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1092","DOI":"10.1134\/S1063774518070106","article-title":"Refinement of the crystal structure of vlasovite from Burpala Massif (Russia)","volume":"63","author":"Kaneva","year":"2018","journal-title":"Crystallogr. Rep."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1126\/science.172.3983.567","article-title":"Quadratic elongation: A quantitative measure of distortion in coordination polyhedra","volume":"172","author":"Robinson","year":"1971","journal-title":"Science"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1524\/zkri.1986.175.14.43","article-title":"Correlation of angular and bond length distortions in TO4 units in crystals","volume":"175","author":"Renner","year":"1986","journal-title":"Z. Kristallogr."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1107\/S0021889895015081","article-title":"IVTON\u2014Program for the calculation of geometrical aspects of crystal structures and some crystal chemical applications","volume":"29","year":"1996","journal-title":"J. Appl. Cryst."}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/14\/9\/2160\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T05:52:07Z","timestamp":1760161927000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/14\/9\/2160"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,23]]},"references-count":43,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2021,5]]}},"alternative-id":["ma14092160"],"URL":"https:\/\/doi.org\/10.3390\/ma14092160","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,23]]}}}