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RbMT 3 (BO 3 ) 2 O 3 (M=Ba, Sr; T=Al, Ga): New Double‐Layered Oxyborates Constructed from [BO 3 ] Triangles and [TO 4 ] Tetrahedra
Author(s) -
Sun Jun,
Mutailipu Miriding,
Pan Shilie
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202100830
Subject(s) - tetrahedron , crystallography , atomic orbital , series (stratigraphy) , materials science , boron , octahedron , physics , chemistry , crystal structure , geology , quantum mechanics , paleontology , electron , nuclear physics
Abstract Four new alumino‐/galloborates RbMT 3 (BO 3 ) 2 O 3 (M=Ba, Sr; T=Al, Ga) have been synthesized for the first time by using a high‐temperature solution method. All the title compounds have Sr 2 Be 2 B 2 O 7 ‐like structures, in which the [BO 3 ] triangles and [TO 4 ] tetrahedra form the final double‐layered configurations with the M‐ and Rb‐site atoms located between and in the double layer, respectively. The structure evolution from Sr 2 Be 2 B 2 O 7 to RbMT 3 (BO 3 ) 2 O 3 series is discussed. The broader energy bandgaps in Al‐based borates when compared with Ga‐based ones can be entirely attributed to the location of Al/Ga s orbitals near the Fermi surface. Both experimental and computational approaches were used to study their structure‐property relationships.