title: "XA6" octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA3 (X = Cl, Br; A = alkali metal).
abstract: Exploring the effect of microscopic units, which set up the perovsikte framework, is of importance for material design. In this study, a series of borate halides with inverse-perovskite structures [B6O10]XA3 (X = Cl, Br; A = alkali metal) have been studied. It was revealed that the distortion and volume of XA6 octahedra influence the arrangement of anionic groups, which leads to the flexibility of the perovskite-related framework and differences in optical properties. Under the structural control scheme, the structure of Rb3B6O10Cl was predicted. The stability of the predicted structure was confirmed by an ab initio density functional theory-based method. The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm, a moderate birefringence and a large second harmonic generation response.
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. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
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. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Bing-Hua
authors.initials: BH
authors.lastname: Lei
authors.affiliation: Department of Physics, Harbin Institute of Technology, Harbin 150001, China.
authors.forename: Bin
authors.initials: B
authors.lastname: Yang
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. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan