Boron-Sulfur and Boron-Selenium Compounds—From Unique Molecular Structural Principles to Novel Polymeric Materials

Conrad, Olaf; Jansen, Christoph; Krebs, Bernt

doi:10.1002/(sici)1521-3773(19981217)37:23<3208::aid-anie3208>3.0.co;2-5

Cited by 64 publications

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References 34 publications

(45 reference statements)

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“…For B–O, B 2 O 3 is a sharp minimum in the composition, and B 2 O 3 -h is the most stable structure. For B–S, in addition to B 2 S 3 which is known as a stable phase, we further find that BS and BS 2 are also thermodynamically stable. In fact, the synthesis of BS (at high pressure) has been reported in the literature .…”

Section: Resultsmentioning

confidence: 59%

“…Furthermore, if one of the X atoms in the B 2 X 2 unit is replaced by a X 2 dimer, the B 2 O 3 -c chain is obtained, which is essentially 1D-linked pentagonal rings, (B 2 X 3 )X 2/2 , whose existence is supported by X-ray data for the case of X = S, Se. Four-membered B 2 X 2 units have been identified, however, in the layered crystalline B 2 S 3 material, − denoted here as a B 2 O 3 -r prototype in Figure c. This pattern is built by zigzag-like chains of B 3 X 3 rings cross-linked by the rhombic linkers comprising the four-membered B 2 X 2 rings.…”

Section: Resultsmentioning

confidence: 77%

“…In B−O complexes, such rings appear to be rare, 26 which has been attributed to the destabilizing antibonding O•••O cross coupling. Furthermore, if one of the X atoms in the B 2 X 2 unit is replaced by a X 2 dimer, the B 2 O 3 -c chain is obtained, which is essentially 1D-linked pentagonal rings, (B 2 X 3 )X 2/2 , whose existence is supported by X-ray data 27 for the case of X = S, Se. Four-membered B 2 X 2 units have been identified, however, in the layered crystalline B 2 S 3 material, 27−29 denoted here as a B 2 O 3 -r prototype in Figure 1c.…”

Section: ■ Results and Discussionmentioning

confidence: 81%

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Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs

et al. 2021

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There has been growing interest in searching for new low-dimensional (low-D) materials for nanoelectronics and energy applications. Most materials have their structural units extended in three dimensions and connected with chemical bonds. When the dimension is reduced, these bonds will be broken, decreasing the stability and making their experimental realization difficult. Here, we show that stable low-D materials can be made from naturally existing planar structural units. This is demonstrated by first-principles study of boron chalcogenides (B–X), which can have various low-D structures with attractive properties. For example, B2O3 can be the thinnest proton-exchange membrane for fuel cells. B–X are wide-gap semiconductors that can complement the narrow-gap 2D metal dichalcogenides for (opto)electronics. Our work sheds light on the stability of low-D materials and suggests guidelines for rational design of new materials.

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Section: Resultsmentioning

confidence: 59%

Section: Resultsmentioning

confidence: 77%

Section: ■ Results and Discussionmentioning

confidence: 81%

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Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs

et al. 2021

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“…Three of the [BS 3] 3-units act as bidentate ligands, while the other three are in monodentate function. The Sm-Sbond distances range from 2.81(2) Å to 3.385(8) Å.The planar thioborate unit in Sm[BS3]issimilar to those found in related compounds of alkali and alkaline earth metals [8], but more distorted. As reasons for the distortion the higher charge of the cations and the decrease of the cation/anion ratio can be assumed.…”

Section: Discussionmentioning

confidence: 99%

Crystal structure of monosamarium trithioborate, Sm[BS3]

Borna

Hunger

Kniep

2010

Zeitschrift Für Kristallographie - New Crystal Structures

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BS 3 Sm, orthorhombic, Pna2 1 (no. 33), a =7.3657(5) Å, b =6.0272(2) Å, c =8.8004(6) Å, V =390.69 Å 3 , Z =4, R(F 2 ) =0.068, R(P) =0.013, T =295 K. Source of materialSm[BS 3]w as prepared by using ah igh-temperature highpressure route. Molar ratios of 1:3:6 of samarium (powder, ChemPur, 99.9 %), amorphous boron (ABCR, 99 %) and sulfur (Alfa Aesar, 99.9995 %, sublimed under vacuum to reduce contamination by oxygen below 1%)were used. Molar ratios corresponding to the chemical composition of the title compound did not yield sufficiently pure materials. The educts were ground and filled into the assembly of the octahedral high pressure setup, under argon atmosphere of ag love box. Hexagonal boron nitride was used as the crucible material. High pressure conditions were achieved by using ahydraulic uniaxial press [1]. Force redistribution was accomplished by aW alker-type module and MgO octahedra with an edge length of 18 mm [2]. Elevated temperatures were realized by resistive heating of graphite tubes enclosing the sample crucible. For the synthesis of Sm[BS 3], the assembly was heated to 1673 Kand compressed to 3GPa for 5h. After the pressure and heating cycle, the arrangement was instantaneously removed and transferred into ag love box where the sample was isolated from the crucible. No indications of areaction between the sample and the crucible material were observed. The air-and humidity-sensitive compound Sm[BS 3 ]w as obtained as ared-brown polycrystalline material.Experimental details X-ray powder diffraction data were collected on aSTOE StadiP-MP diffractometer in Debye-Scherrer geometry. The GSAS software package [3] was used for the Rietveld refinements. The unit cell parameters at room temperature were determined from X-ray powder diffraction data (Cu K a1 ), using LaB 6 (a =4.15692(1) Å) as internal standard, and refined by least squares refinements using the WinCSD program [4]. The position of the boron atom was restrained to be near the centre of gravity of the sulfur atoms of the [BS 3] 3-unit. The isotropic displacement parameters of the sulfur atoms were constrained to be equal and the corresponding parameter of the boron site was constrained to be equal to that of the attached sulfur atoms. DiscussionThe new RE thioborate Sm [BS 3 ], obtained as ap roduct of the high-pressure high-temperature experiments, is an isotype of the RE [BS 3 ]series (RE =Ce, Pr, Nd) [5,6]. The crystal structure was refined from X-ray powder diffraction data using the Rietveld refinement method [7]. The crystal structure of Sm [BS 3 ]ischaracterized by corrugated kagome nets formed by sulfur atoms, with the boron atoms occupying every second triangle, while Sm cations center the large hexagons. The corrugated nets are stacked along [100] according to the sequence ABAB. The coordination sphere of Sm is formed by nine sulfur species originating from six neighboring thioborate units. Three of the [BS 3] 3-units act as bidentate ligands, while the other three are in monodentate function. The Sm-Sbond distance...

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“…The thioborate units are surrounded by six Tb cations, three from the same kagome net and three from the two neighboring nets. The planar thioborate unit in Tb[BS 3]i ssimilar to those found in related compounds of alkali and alkaline earth metals [9]. Bond distances (B-S) in the planar thioborate units are 1.837(5) Å,1.838(6) Å,1.839(5) Å and the angles (S-B-S) are 120.5(3)°,118.9(3)°and 120.4(3)°,respectively.…”

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confidence: 99%

Crystal structure of monoterbium trithioborate, Tb[BS3]

Borna¹,

Hunger²,

Kniep³

2010

Zeitschrift Für Kristallographie - New Crystal Structures

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BS 3Tb, orthorhombic, Pna21 (no. 33), a =7.2053(9) Å, b =6.0784(9) Å, c =8.719(1) Å, V =381.88 Å 3 , Z =4, R(F 2 ) =0.043, R(P) =0.015, T =295 K. Source of materialTb [BS 3 ]w as prepared by high-pressure high-temperature synthesis starting from 1:3:6m olar ratios of terbium (powder, ChemPur, 99.9 %), amorphous boron (ABCR, 99 %) and sulfur (Alfa Aesar, 99.9995 %, sublimed under vacuum to reduce contamination by oxygen below 1% Experimental details X-ray powder diffraction data were collected on aSTOE StadiP-MP diffractometer in Debye-Scherrer setup. The GSAS software package [3] was used for the Rietveld refinements. The unit cell parameters at room temperature were determined from X-ray powder diffraction data (Cu K a1), using LaB6 (a =4.15692(1) Å) as internal standard, and refined by least squares refinements using the WinCSD program [4]. The position of the boron atom was restrained near the centre of gravity of the sulfur atoms of the [BS 3] 3-unit. The isotropic displacement parameters of the sulfur and boron atoms were constrained to be equal. DiscussionThe new RE thioborate Tb [BS 3 ], obtained by ah igh-pressure high-temperature route, is an isotype of RE [BS 3 ]series (RE =Ce, Pr, Nd, Sm) [5][6][7]. The X-ray powder diffraction data were used for the refinement of the crystal structure by application of the Rietveld refinement method [8]. In the crystal structure of Tb [BS 3 ], the atoms form layers which are stacked along [100] according to the sequence ABAB.Tbcations center the large hexagons of corrugated kagome nets formed by the sulfur atoms, while boron atoms occupy every second triangle. The coordination sphere of Tb is generated by nine sulfur species (Tb-S: 2.783(5) Å to 3.547(3) Å)o riginating from six neighboring thioborate units. Three units act as bidentate ligands, while the other three act as monodentate ones. The thioborate units are surrounded by six Tb cations, three from the same kagome net and three from the two neighboring nets. The planar thioborate unit in Tb[BS 3]i ssimilar to those found in related compounds of alkali and alkaline earth metals [9]. Bond distances (B-S) in the planar thioborate units are 1.837(5) Å,1.838(6) Å,1.839(5) Å and the angles (S-B-S) are 120.5(3)°,118.9(3)°and 120.4(3)°,respectively.

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Boron-Sulfur and Boron-Selenium Compounds—From Unique Molecular Structural Principles to Novel Polymeric Materials

Cited by 64 publications

References 34 publications

Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs

Stable Low-Dimensional Boron Chalcogenides from Planar Structural Motifs

Crystal structure of monosamarium trithioborate, Sm[BS3]

Crystal structure of monoterbium trithioborate, Tb[BS3]

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