Crystal structures of anhydrous borax α-Na2B4O7 and γ-Na2B4O7 and ab initio quantum chemical calculations of structural stability on their fundamental building blocks

The crystal structures of α-Na2B4O7 and γ-Na2B4O7 formed during the heating of borax were investigated by single-crystal X-ray diffraction. In addition, the structural stability of the fundamental building blocks (FBBs) was examined using ab initio quantum chemical calculations. α-Na2B4O7 crystalliz...

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Veröffentlicht in:Journal of Mineralogical and Petrological Sciences 2023, Vol.118(1), pp.230112
Hauptverfasser: NISHIYASU, Wataru, KYONO, Atsushi
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description The crystal structures of α-Na2B4O7 and γ-Na2B4O7 formed during the heating of borax were investigated by single-crystal X-ray diffraction. In addition, the structural stability of the fundamental building blocks (FBBs) was examined using ab initio quantum chemical calculations. α-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.5489(7) Å, b = 8.6261(9) Å, c = 10.4909(11) Å, α = 93.2540(10)°, β = 94.8660(10)°, γ = 90.8380(10)°, V = 589.45(11) Å3. γ-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.7123(11) Å, b = 9.6052(17) Å, c = 13.270(2) Å, α = 104.183(4)°, β = 91.560(4)°, γ = 106.501(4)°, and V = 791.0(2) Å3. In both α-Na2B4O7 and γ-Na2B4O7, Na coordination polyhedra with the same coordination numbers have similar coordination volumes; however, the Na polyhedra in γ-Na2B4O7 possess more distortable environments than those in α-Na2B4O7. The flexibility of the Na coordination environment allows these materials to adopt favorable oxygen positions, leading to an α-γ phase transition. The structural stability of the FBBs in α-Na2B4O7 and γ-Na2B4O7 was lowered by dehydration and recrystallization. Consequently, α-Na2B4O7 and γ-Na2B4O7 possess FBBs with readily changeable connection geometries, which causes a phase transformation between α-Na2B4O7 and γ-Na2B4O7 without requiring a significant amount of energy.
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In addition, the structural stability of the fundamental building blocks (FBBs) was examined using ab initio quantum chemical calculations. α-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.5489(7) Å, b = 8.6261(9) Å, c = 10.4909(11) Å, α = 93.2540(10)°, β = 94.8660(10)°, γ = 90.8380(10)°, V = 589.45(11) Å3. γ-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.7123(11) Å, b = 9.6052(17) Å, c = 13.270(2) Å, α = 104.183(4)°, β = 91.560(4)°, γ = 106.501(4)°, and V = 791.0(2) Å3. In both α-Na2B4O7 and γ-Na2B4O7, Na coordination polyhedra with the same coordination numbers have similar coordination volumes; however, the Na polyhedra in γ-Na2B4O7 possess more distortable environments than those in α-Na2B4O7. The flexibility of the Na coordination environment allows these materials to adopt favorable oxygen positions, leading to an α-γ phase transition. The structural stability of the FBBs in α-Na2B4O7 and γ-Na2B4O7 was lowered by dehydration and recrystallization. Consequently, α-Na2B4O7 and γ-Na2B4O7 possess FBBs with readily changeable connection geometries, which causes a phase transformation between α-Na2B4O7 and γ-Na2B4O7 without requiring a significant amount of energy.</description><identifier>ISSN: 1345-6296</identifier><identifier>EISSN: 1349-3825</identifier><identifier>DOI: 10.2465/jmps.230112</identifier><language>eng</language><publisher>Sendai: Japan Association of Mineralogical Sciences</publisher><subject>Anhydrous borax ; Borax ; Coordination numbers ; Crystal structure ; Crystallization ; Dehydration ; Fundamental building blocks ; Phase transitions ; Polyhedra ; Quantum chemistry ; Recrystallization ; Single crystals ; Structural stability ; Unit cell ; X-ray diffraction</subject><ispartof>Journal of Mineralogical and Petrological Sciences, 2023, Vol.118(1), pp.230112</ispartof><rights>2023 Japan Association of Mineralogical Sciences</rights><rights>Copyright Japan Science and Technology Agency 2023</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c431t-78eae776a7431e5b83560629e09acccbf5d1ee8db9cb1c73a316fc66fc2bd7c93</citedby><cites>FETCH-LOGICAL-c431t-78eae776a7431e5b83560629e09acccbf5d1ee8db9cb1c73a316fc66fc2bd7c93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,1883,27924,27925</link.rule.ids></links><search><creatorcontrib>NISHIYASU, Wataru</creatorcontrib><creatorcontrib>KYONO, Atsushi</creatorcontrib><title>Crystal structures of anhydrous borax α-Na2B4O7 and γ-Na2B4O7 and ab initio quantum chemical calculations of structural stability on their fundamental building blocks</title><title>Journal of Mineralogical and Petrological Sciences</title><description>The crystal structures of α-Na2B4O7 and γ-Na2B4O7 formed during the heating of borax were investigated by single-crystal X-ray diffraction. In addition, the structural stability of the fundamental building blocks (FBBs) was examined using ab initio quantum chemical calculations. α-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.5489(7) Å, b = 8.6261(9) Å, c = 10.4909(11) Å, α = 93.2540(10)°, β = 94.8660(10)°, γ = 90.8380(10)°, V = 589.45(11) Å3. γ-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.7123(11) Å, b = 9.6052(17) Å, c = 13.270(2) Å, α = 104.183(4)°, β = 91.560(4)°, γ = 106.501(4)°, and V = 791.0(2) Å3. In both α-Na2B4O7 and γ-Na2B4O7, Na coordination polyhedra with the same coordination numbers have similar coordination volumes; however, the Na polyhedra in γ-Na2B4O7 possess more distortable environments than those in α-Na2B4O7. The flexibility of the Na coordination environment allows these materials to adopt favorable oxygen positions, leading to an α-γ phase transition. The structural stability of the FBBs in α-Na2B4O7 and γ-Na2B4O7 was lowered by dehydration and recrystallization. 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In addition, the structural stability of the fundamental building blocks (FBBs) was examined using ab initio quantum chemical calculations. α-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.5489(7) Å, b = 8.6261(9) Å, c = 10.4909(11) Å, α = 93.2540(10)°, β = 94.8660(10)°, γ = 90.8380(10)°, V = 589.45(11) Å3. γ-Na2B4O7 crystallized into the triclinic space group P 1 with unit cell dimensions of a = 6.7123(11) Å, b = 9.6052(17) Å, c = 13.270(2) Å, α = 104.183(4)°, β = 91.560(4)°, γ = 106.501(4)°, and V = 791.0(2) Å3. In both α-Na2B4O7 and γ-Na2B4O7, Na coordination polyhedra with the same coordination numbers have similar coordination volumes; however, the Na polyhedra in γ-Na2B4O7 possess more distortable environments than those in α-Na2B4O7. The flexibility of the Na coordination environment allows these materials to adopt favorable oxygen positions, leading to an α-γ phase transition. The structural stability of the FBBs in α-Na2B4O7 and γ-Na2B4O7 was lowered by dehydration and recrystallization. Consequently, α-Na2B4O7 and γ-Na2B4O7 possess FBBs with readily changeable connection geometries, which causes a phase transformation between α-Na2B4O7 and γ-Na2B4O7 without requiring a significant amount of energy.</abstract><cop>Sendai</cop><pub>Japan Association of Mineralogical Sciences</pub><doi>10.2465/jmps.230112</doi><oa>free_for_read</oa></addata></record>
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subjects Anhydrous borax
Borax
Coordination numbers
Crystal structure
Crystallization
Dehydration
Fundamental building blocks
Phase transitions
Polyhedra
Quantum chemistry
Recrystallization
Single crystals
Structural stability
Unit cell
X-ray diffraction
title Crystal structures of anhydrous borax α-Na2B4O7 and γ-Na2B4O7 and ab initio quantum chemical calculations of structural stability on their fundamental building blocks
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