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Infrared studies of aragonite, calcite, and vaterite type structures in the borates, carbonates, and nitrates
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Infrared absorption spectra have been obtained on the alkali nitrates, the divalent metal carbonates, and the rare earth borates which assume the aragonite, calcite, or vaterite crystal structures. It was observed that similar structures give rise to analogous spectra except for the carbonate and borates having the vaterite structure. The marked differences observed in these latter spectra are discussed. Frequency shifts produced by cation substitution are ascribed to repulsion between closed electron shells of oxygen atoms. It is concluded that this repulsive force determines the structure type in the rare earth borates.
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“The comparison of wavenumbers calculated by the B3LYP method with the experimental values shows that the root-mean-square deviation for four ν1–ν4 wavenumbers in four carbonates is, according to [68], 1.5% for IRS; 0.8% for RS; for IRS [55]—2.0%, and for RS [57]—0.9%.”
From Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates (2020) · cites this paper as [55]
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“Prior to this study, carbonate minerals have been analyzed in the thermal infrared region predominantly by the transmission technique [e.g., Hunt and Turner, 1953; Gatehouse et al., 1958; Weir and Lippincott, 1961; Adler and Kerr, 1962, 1963a,b; Chester and Elderfield, 1967; Scheetz and White, 1977; Salisbury et al., 1987].”
From Thermal infrared emission spectroscopy of anhydrous carbonates (1997) · cites this paper as Weir and Lippincott, 1961
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“Weir and Lippincott [1961] state that anhydrous carbonates are not equally ionic, so the effect of ionic character likely superposes the effects arising from ionic size.”
From Thermal infrared emission spectroscopy of anhydrous carbonates (1997) · cites this paper as Weir and Lippincott, 1961
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Infrared studies in the 1- to 15-micron region to 30,000 atmospheres
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Metadata
- Authors
- Weir, C. E., & Lippincott, E. R.
- Venue
- Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry
- Published
- 1961-05
- Volume
- 65A
- Issue
- 3
- Pages
- 173
- ISSN
- 0022-4332 (ISSN-L)
- PMC
- PMC5287277
- OpenAlex
- W2328054148
- Semantic Scholar
- 8a9a1e3f1674775299acab01da41c4a43e37ccfe
- Cited by
- 202
- References
- 1
- Citations by year
- 2026: 6 · 2025: 13 · 2024: 11 · 2023: 10 · 2022: 7 · 2021: 10 · 2020: 9 · 2019: 14 · 2018: 6 · 2017: 7 · 2016: 6 · 2015: 11 · 2013: 1
- FWCI
- 1.42
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- public-domain
- Locations
- Journal of Research of the National Bureau of Standards Section A Physics and Chemistry (publishedVersion, public-domain)
- Europe PMC (PubMed Central) (publishedVersion, public-domain)
- PubMed Central (publishedVersion, public-domain)
- PubMed (publishedVersion)
- National Institute of Standards and Technology (NIST) (submittedVersion, public-domain)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Solid-state spectroscopy and crystallography
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Crystal Structures and Properties
- Physical Sciences › Earth and Planetary Sciences › Geochemistry and Petrology › Mineralogy and Gemology Studies
- Keywords
- calcite structure, rare earth borates, alkali metal nitrates, crystal structure determination, infrared spectra, cation substitution, frequency shift
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