title: Ba2B10O17: a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge.
abstract: A new centrosymmetric alkaline-earth metal borate, Ba2B10O17, has been successfully synthesized through high-temperature solid-state reactions. The single-crystal X-ray structural analysis shows that Ba2B10O17 crystallizes in the triclinic space group P1[combining macron]. The parameters of the triclinic unit cell are a = 6.7128(3) Å, b = 9.8698(4) Å, c = 9.9998(4) Å, α = 76.860(3)°, β = 83.200(3)°, γ = 73.332(3)°, and Z = 2. The title compound features a [B10O17]∞ three-dimensional anionic framework with infinite channels in which the Ba(2+) cations are located. Ba2B10O17 possesses a large experimental band gap of 6.29 eV and a short cut-off edge lower than 180 nm proved by the transmission spectrum on a single crystal sample 0.5 mm in thickness. The calculated band structures and the density of states of Ba2B10O17 suggest that its indirect energy gap is 5.97 eV which agrees with the experimental result. The thermal behavior and the IR spectrum of Ba2B10O17 are also reported in this work.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. yangyun@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Lili
authors.initials: L
authors.lastname: Liu
authors.forename: Xin
authors.initials: X
authors.lastname: Su
authors.forename: Yun
authors.initials: Y
authors.lastname: Yang
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Dong
authors.forename: Shujuan
authors.initials: S
authors.lastname: Han
authors.forename: Min
authors.initials: M
authors.lastname: Zhang
authors.forename: Jing
authors.initials: J
authors.lastname: Kang
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang