Structure, elastic and piezoelectric properties of A 3 BO 7 (A = Ga, Al; B = P, As) compounds: A DFT study

Ren, Jun; Ma, Zuju; He, Chao; Sa, Rongjian; Li, Qiaohong; Wu, Kechen

doi:10.1016/j.commatsci.2015.04.031

“…Compounds with mixed tetrahedral-octahedral (T-O) framework structures are characterized by a broad range of different atomic arrangements. These topologies result in several interesting properties such as ion exchange (Masquelier et al, 1996) and ion conductivity (Chouchene et al, 2017), as well as unusual piezoelectric (Ren et al, 2015), magnetic (Ouerfelli et al, 2007) or non-linear optical features (frequency doubling; Sun et al, 2017).…”

Section: Chemical Contextmentioning

confidence: 99%

CsGa(HAsO₄)₂, the first Ga representative of the RbAl(HAsO₄)₂structure type

Schwendtner

¹

,

Kolitsch

²

2019

Acta Cryst E

0

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The crystal structure of hydrothermally synthesized (T = 493 K, 7 d) caesium gallium bis[hydrogen arsenate(V)], CsGa(HAsO4)2, was solved by single-crystal X-ray diffraction. The compound crystallizes in the common RbAl(HAsO4)2 structure type (R32) and consists of a basic tetrahedral–octahedral framework topology that houses Cs+ cations in its channels. The AsO4 tetrahedron is disordered over two positions with site occupancy factors of 0.946 (1) and 0.054 (1). Strong hydrogen bonds strengthen the network. The structure was refined as inversion twin.

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“…Compounds with mixed tetrahedral-octahedral (T-O) framework structures feature a broad range of different atomic arrangements, resulting in topologies with various interesting properties such as ion exchange (Masquelier et al, 1996) and ion conductivity (Chouchene et al, 2017), as well as unusual piezoelectric (Ren et al, 2015), magnetic (Ouerfelli et al, 2007) or non-linear optical features (frequency doubling) (Sun et al, 2017).…”

Section: Chemical Contextmentioning

confidence: 99%

M ⁺ M ³⁺ ₂As(HAsO₄)₆ (M ⁺ M ³⁺ = TlGa, CsGa, CsAl): three new metal arsenates containing AsO₆ octahedra

Schwendtner

¹

,

Kolitsch

²

2018

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“…Compounds with mixed tetrahedral-octahedral (T-O) framework structures feature a broad range of different atomic arrangements, resulting in topologies with various interesting properties, such as ion exchange (Masquelier et al, 1996) and ion conductivity (Chouchene et al, 2017), as well as unusual piezoelectric (Ren et al, 2015), magnetic (Ouerfelli et al, 2007) or nonlinear optical features (frequency doubling) (Sun et al, 2017). In order to further increase the insufficient knowledge about the crystal chemistry and structure types of arsenates, a comprehensive study of the system M + -M 3+ -O-(H)-As 5+ (M + = Li, Na, K, Rb, Cs, Ag, Tl, NH 4 ; M 3+ = Al, Ga, In, Sc, Fe, Cr, Tl) was undertaken, which led to a large number of new compounds, most of which have been published (Schwendtner & Kolitsch, 2007, 2018a, and references therein).…”

Section: Chemical Contextmentioning

confidence: 99%