Issue 40, 2024

Navigation through high-dimensional chemical space: discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

Abstract

Two compounds were discovered in the well-studied BaO–Y2O3–SiO2 phase field. Two different experimental routines were used for the exploration of this system due to the differences of synthetic conditions and competition with a glass field. The first phase Ba5Y13[SiO4]8O8.5 was isolated through a combination of energy dispersive X-ray spectroscopy analysis and diffraction techniques which guided the exploration. The second phase Ba3Y2[Si2O7]2 was located using iterative algorithmic identification of target compositions. The structure solution of the new compounds was aided by continuous rotation electron diffraction, and the structures were refined against combined synchrotron and neutron time-of-flight powder diffraction. Ba5Y13[SiO4]8O8.5 crystallizes in I[4 with combining macron]2m, a = 18.92732(1), c = 5.357307(6) Å and represents its own structure type which combines elements of structures of known silicates embedded in columns of interconnected yttrium-centred polyhedra characteristic of high-pressure phases. Ba3Y2[Si2O7]2 has P21 symmetry with a pseudo-tetragonal cell (a = 16.47640(4), b = 9.04150(5), c = 9.04114(7) Å, β = 90.0122(9)°) and is a direct superstructure of the Ca3BaBi[P2O7]2 structure. Despite the lower symmetry, the structure of Ba3Y2[Si2O7]2 retains disorder in both Ba/Y sites and disilicate network, thus presenting a superposition of possible locally-ordered fragments. Ba5Y13[SiO4]8O8.5 has low thermal conductivity of 1.04(5) W m−1 K−1 at room temperature. The two discovered phases provide a rich structural platform for further functional material design. The interplay of automated unknown phase composition identification with multiple diffraction methods offers acceleration of the time-consuming exploration of high-dimensional chemical spaces for new structures.

Graphical abstract: Navigation through high-dimensional chemical space: discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

Supplementary files

Article information

Article type
Edge Article
Submitted
04 Jul 2024
Accepted
11 Sep 2024
First published
12 Sep 2024
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2024,15, 16503-16518

Navigation through high-dimensional chemical space: discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

N. L. Gulay, M. Zanella, C. M. Robertson, D. Ritchie, M. Sonni, M. A. Wright, J. A. Newnham, C. J. Hawkins, J. Whitworth, B. P. Mali, H. Niu, M. S. Dyer, C. M. Collins, L. M. Daniels, J. B. Claridge and M. J. Rosseinsky, Chem. Sci., 2024, 15, 16503 DOI: 10.1039/D4SC04440A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements