Strukturuntersuchung der Monoklinen Arsenikmodifikation Claudetit

Becker, K. A.; Plieth, K.; Stranski, I. N.

doi:10.1002/zaac.19512660604

Cited by 37 publications

(8 citation statements)

References 5 publications

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“…In As 2 O 3 , three of the dynamically stable defective fluorite structures ( 100 -LS, 111 -LS, and valentinite-LS arrangements) exhibit relative energies of less than 0.1 eV/f.u. Although arsenolite-As 2 O 3 is the low-temperature phase according to an experimental report, 34 the corresponding arrangement, 111 -LS, has 0.05 eV/f.u. higher energy than the claudetite-As 2 O 3 -type arrangement.…”

Section: A Symmetry Breaking From Ideal Defective Fluorite Structuresmentioning

confidence: 98%

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
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The relationships between the atomic arrangements, electronic structures, and energetics of three sesquioxides, As 2 O 3 , Sb 2 O 3 , and Bi 2 O 3 , are systematically investigated by first-principles lattice-dynamics calculations. Dynamically stable structures of the defective fluorite family are searched for by including atomic displacements along imaginary modes of lattice vibrations that appear in high-symmetry structures. Experimentally reported crystal structures (arsenolite-As 2 O 3 , α-Sb 2 O 3 , β-Sb 2 O 3 , and β-Bi 2 O 3) are found to be formed by symmetry breaking and local atomic distortion in this way. Moreover, some dynamically stable structures that have not yet been revealed by experiments are discovered. Their electronic structures and the magnitudes of their band gaps are obtained. In the dynamically stable low-symmetry structures, valence electrons localize and form an asymmetric charge distribution along the direction of an empty anion site of the defective fluorite structure. This is a common characteristic of a "lone pair" of cations. The formation of the lone pair is less significant in the order As 2 O 3 , Sb 2 O 3 , Bi 2 O 3 , which is the same trend as the lattice distortion. The formation of the lone pair plays an essential role in determining the structures, stability, and properties of these sesquioxides.

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Section: A Symmetry Breaking From Ideal Defective Fluorite Structuresmentioning

confidence: 98%

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
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show abstract

“…Polymorphism of arsenic(III) oxide has attracted attention for years. There are two minerals of As 2 O 3 : cubic arsenolite containing adamantoid As 4 O 6 molecules packed in a three-dimensional (3D) diamond network , and monoclinic claudetite I consisting of highly corrugated As 2 O 3 layers. − In the late 1940s, another monoclinic modification was discovered and called claudetite II because of its extended layers that resembled those of claudetite I. , Well-known also is a glassy As 2 O 3 modification. There have been a few studies of arsenic(III) oxide polymorphs under high pressure.…”

Section: Introductionmentioning

confidence: 99%

Compressed Arsenolite As₄O₆ and Its Helium Clathrate As₄O₆·2He

Guńka

Dziubek

Gładysiak

et al. 2015

Crystal Growth & Design

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Crystal structure of arsenolite, the cubic polymorph of arsenic(III) oxide, has been determined by single crystal X-ray diffraction up to 30 GPa. The bulk of the crystal is monotonically compressed with no detectable anomalies, to 60% of the initial volume at 30 GPa. In the structure the most compressed are As•••As contacts which contrasts with increased intramolecular As•••As distance in the deformed molecule. The ratio between As•••As inter-and intramolecular distances decreases from 1.47 at 0.1 MPa to 1.03 at 30 GPa. The As4O6 molecules are deformed to become more tetrahedron-like. Pressure above 3 GPa favours the formation of As4O6•2He inclusion compound in the surface layer increasingly deeper with pressure. The experimental As4O6 crystal compression has been compared with various theoretical models within the DFT framework. According to band-structure calculations the arsenolite band gap falls from 4.2 eV at ambient pressure to 2.7 eV at 27.8 GPa.

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“…These two secondary polymorph phases range in color from white to bluish and pale yellow, depending on the levels of impurities. Arsenolite's crystal structure was investigated by Bozorth (1923), Pertlik (1978a), Treacy and Taylor (1981) and Ballirano and Maras (2002) while that of claudetite was studied by Becker et al (1951Becker et al ( , 1954, Frueh (1951), Pertlik (1975 and1978b) and Treacy and Taylor (1981).…”

Section: Arsenolite and Claudetite (As 2 O 3 )mentioning

confidence: 99%

Pigments—Arsenic-based yellows and reds

Gliozzo

Burgio

2021

Archaeol Anthropol Sci

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This review offers an update on arsenic-bearing minerals and pigments with the aim of serving as a guide for the study of Cultural Heritage materials in which these materials can be found.The different As-bearing mineral phases (realgar, pararealgar, orpiment, anorpiment, alacranite, dimorphite, bonazziite, uzonite, wakabayashilite, duranusite, arsenolite and claudetite) and some of their light-induced products are examined. The occurrence of As-sulfides and their trade, use, alteration and degradation are also reviewed. Finally, the analytical techniques commonly used for the identification of arsenic-containing pigments are discussed. The manuscript concludes with a good-practice guide and a summary of key concepts for use by those working in the field of cultural heritage.

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Strukturuntersuchung der Monoklinen Arsenikmodifikation Claudetit

Cited by 37 publications

References 5 publications

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
View full text Add to dashboard Cite

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
View full text Add to dashboard Cite

Compressed Arsenolite As₄O₆ and Its Helium Clathrate As₄O₆·2He

Pigments—Arsenic-based yellows and reds

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Strukturuntersuchung der Monoklinen Arsenikmodifikation Claudetit

Cited by 37 publications

References 5 publications

Electronic structures of dynamically stable As2O3, SbMatsumoto1, Koyama2, Togo3 et al. 2011Phys. Rev. B401200View full textAdd to dashboardCite

Electronic structures of dynamically stable As2O3, SbMatsumoto1, Koyama2, Togo3 et al. 2011Phys. Rev. B401200View full textAdd to dashboardCite

Compressed Arsenolite As4O6 and Its Helium Clathrate As4O6·2He

Pigments—Arsenic-based yellows and reds

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About

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
View full text Add to dashboard Cite

Electronic structures of dynamically stable As2O3, Sb
Matsumoto
¹
,
Koyama
²
,
Togo
³

et al. 2011
Phys. Rev. B
40
1
20
0
View full text Add to dashboard Cite

Compressed Arsenolite As₄O₆ and Its Helium Clathrate As₄O₆·2He