Three new chalcohalides, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2): Syntheses, crystal structures, band gaps, and electronic structures
Single crystals of three new chalcohalides: Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have been synthesized for the first time. These isostructural compounds crystallize in the orthorhombic space group Pnma. In the stru...
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description | Single crystals of three new chalcohalides: Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have been synthesized for the first time. These isostructural compounds crystallize in the orthorhombic space group Pnma. In the structure, the tetra-valent Ge atom is tetrahedrally coordinated with four Q(Q= S,Se) atoms, while the bi-valent M atom (M = Pb,Sn) is coordinated with an obviously distorted octahedron of five Q (Q = S, Se) atoms and one Br atom, showing the stereochemical activity of the ns super(2) lone pair electron. The MQsBr (M = Sn.Pb; Q=S,Se) distorted octahedra and the GeQ sub(4) (Q = S,Se) tetrahedra are connected to each other to form a three-dimensional framework with channels occupied by Ba super(2+) cations. Based on UV-vis-NIR spectroscopy measurements and the electronic structure calculations, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have indirect band gaps of 2.054, 1.952, and 2.066 eV respectively, which are mainly determined by the orbitals from the Ge, M and Q atoms (M = Pb,Sn; Q= S,Se). |
doi_str_mv | 10.1016/j.jallcom.2014.05.079 |
format | Article |
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These isostructural compounds crystallize in the orthorhombic space group Pnma. In the structure, the tetra-valent Ge atom is tetrahedrally coordinated with four Q(Q= S,Se) atoms, while the bi-valent M atom (M = Pb,Sn) is coordinated with an obviously distorted octahedron of five Q (Q = S, Se) atoms and one Br atom, showing the stereochemical activity of the ns super(2) lone pair electron. The MQsBr (M = Sn.Pb; Q=S,Se) distorted octahedra and the GeQ sub(4) (Q = S,Se) tetrahedra are connected to each other to form a three-dimensional framework with channels occupied by Ba super(2+) cations. Based on UV-vis-NIR spectroscopy measurements and the electronic structure calculations, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have indirect band gaps of 2.054, 1.952, and 2.066 eV respectively, which are mainly determined by the orbitals from the Ge, M and Q atoms (M = Pb,Sn; Q= S,Se).</description><identifier>ISSN: 0925-8388</identifier><identifier>DOI: 10.1016/j.jallcom.2014.05.079</identifier><language>eng</language><subject>Atomic structure ; Channels ; Distortion ; Electronic structure ; Energy gaps (solid state) ; Germanium ; Mathematical analysis ; Three dimensional</subject><ispartof>Journal of alloys and compounds, 2014-10, Vol.611, p.422-426</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,778,782,27913,27914</link.rule.ids></links><search><creatorcontrib>Lin, Zuohong</creatorcontrib><creatorcontrib>Feng, Kai</creatorcontrib><creatorcontrib>Tu, Heng</creatorcontrib><creatorcontrib>Kang, Lei</creatorcontrib><creatorcontrib>Lin, Zheshuai</creatorcontrib><creatorcontrib>Yao, Jiyong</creatorcontrib><creatorcontrib>Wu, Yicheng</creatorcontrib><title>Three new chalcohalides, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2): Syntheses, crystal structures, band gaps, and electronic structures</title><title>Journal of alloys and compounds</title><description>Single crystals of three new chalcohalides: Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have been synthesized for the first time. These isostructural compounds crystallize in the orthorhombic space group Pnma. In the structure, the tetra-valent Ge atom is tetrahedrally coordinated with four Q(Q= S,Se) atoms, while the bi-valent M atom (M = Pb,Sn) is coordinated with an obviously distorted octahedron of five Q (Q = S, Se) atoms and one Br atom, showing the stereochemical activity of the ns super(2) lone pair electron. The MQsBr (M = Sn.Pb; Q=S,Se) distorted octahedra and the GeQ sub(4) (Q = S,Se) tetrahedra are connected to each other to form a three-dimensional framework with channels occupied by Ba super(2+) cations. Based on UV-vis-NIR spectroscopy measurements and the electronic structure calculations, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have indirect band gaps of 2.054, 1.952, and 2.066 eV respectively, which are mainly determined by the orbitals from the Ge, M and Q atoms (M = Pb,Sn; Q= S,Se).</description><subject>Atomic structure</subject><subject>Channels</subject><subject>Distortion</subject><subject>Electronic structure</subject><subject>Energy gaps (solid state)</subject><subject>Germanium</subject><subject>Mathematical analysis</subject><subject>Three dimensional</subject><issn>0925-8388</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqVkE1PwzAMhnMAifHxE5ByXCUWnHbdUo5DfByRuvuUZoa2ytIRJ0L7p_wc2jEJJODAxX706rFlmbFLCUKCnF23otXWmm4jUpBTAbmAeXHERlCk-URlSp2wU6IWAGSRyRF7X9YekTt846bW_WBfmjXSFV9oTrEaT5MH3EOaPFXlnhRPFv6Q_eF9IldfItdu_Ytbup87b3i5c6FGGs4wfkdBW07BRxOiH7Jq2PWitz0OhBZN8J1rzDfrnB0_a0t4cehnbHx_t7x9nGx99xqRwmrTkEFrtcMu0krO5jLvfwJZ9g_1Azracnk</recordid><startdate>20141025</startdate><enddate>20141025</enddate><creator>Lin, Zuohong</creator><creator>Feng, Kai</creator><creator>Tu, Heng</creator><creator>Kang, Lei</creator><creator>Lin, Zheshuai</creator><creator>Yao, Jiyong</creator><creator>Wu, Yicheng</creator><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20141025</creationdate><title>Three new chalcohalides, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2): Syntheses, crystal structures, band gaps, and electronic structures</title><author>Lin, Zuohong ; Feng, Kai ; Tu, Heng ; Kang, Lei ; Lin, Zheshuai ; Yao, Jiyong ; Wu, Yicheng</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-proquest_miscellaneous_16715193033</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Atomic structure</topic><topic>Channels</topic><topic>Distortion</topic><topic>Electronic structure</topic><topic>Energy gaps (solid state)</topic><topic>Germanium</topic><topic>Mathematical analysis</topic><topic>Three dimensional</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lin, Zuohong</creatorcontrib><creatorcontrib>Feng, Kai</creatorcontrib><creatorcontrib>Tu, Heng</creatorcontrib><creatorcontrib>Kang, Lei</creatorcontrib><creatorcontrib>Lin, Zheshuai</creatorcontrib><creatorcontrib>Yao, Jiyong</creatorcontrib><creatorcontrib>Wu, Yicheng</creatorcontrib><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lin, Zuohong</au><au>Feng, Kai</au><au>Tu, Heng</au><au>Kang, Lei</au><au>Lin, Zheshuai</au><au>Yao, Jiyong</au><au>Wu, Yicheng</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Three new chalcohalides, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2): Syntheses, crystal structures, band gaps, and electronic structures</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2014-10-25</date><risdate>2014</risdate><volume>611</volume><spage>422</spage><epage>426</epage><pages>422-426</pages><issn>0925-8388</issn><abstract>Single crystals of three new chalcohalides: Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have been synthesized for the first time. These isostructural compounds crystallize in the orthorhombic space group Pnma. In the structure, the tetra-valent Ge atom is tetrahedrally coordinated with four Q(Q= S,Se) atoms, while the bi-valent M atom (M = Pb,Sn) is coordinated with an obviously distorted octahedron of five Q (Q = S, Se) atoms and one Br atom, showing the stereochemical activity of the ns super(2) lone pair electron. The MQsBr (M = Sn.Pb; Q=S,Se) distorted octahedra and the GeQ sub(4) (Q = S,Se) tetrahedra are connected to each other to form a three-dimensional framework with channels occupied by Ba super(2+) cations. Based on UV-vis-NIR spectroscopy measurements and the electronic structure calculations, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2) have indirect band gaps of 2.054, 1.952, and 2.066 eV respectively, which are mainly determined by the orbitals from the Ge, M and Q atoms (M = Pb,Sn; Q= S,Se).</abstract><doi>10.1016/j.jallcom.2014.05.079</doi></addata></record> |
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subjects | Atomic structure Channels Distortion Electronic structure Energy gaps (solid state) Germanium Mathematical analysis Three dimensional |
title | Three new chalcohalides, Ba sub(4)Ge sub(2)PbS sub(8 )Br sub(2), Ba sub(4)Ge sub(2)PbSe sub( 8)Br sub(2) and Ba sub(4)Ge sub(2)SnS sub(8 )Br sub(2): Syntheses, crystal structures, band gaps, and electronic structures |
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