title: Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7.
abstract: Three new phosphates, a noncentrosymmetric (NCS) Cs2Ba3(P2O7)2 and centrosymmetric (CS) Cs2BaP2O7 and LiCsBaP2O7, have been synthesized from high-temperature solutions for the first time. Analysis of the structures determined by single-crystal X-ray diffraction showed that although the three compounds contained isolated P2O7 units, they yielded different three-dimensional (3D) networks: Cs2Ba3(P2O7)2 crystallized in the NCS Orthorhombic space group P212121, Cs2BaP2O7 in the CS monoclinic space group P21/n, and LiCsBaP2O7, having an identical stoichiometry with Cs2BaP2O7, crystallized in monoclinic space group, P21/c. Structural comparisons suggested the differences between their 3D frameworks to be due to differences between the sizes and coordination environments of the cations. Characterizations including thermal and optical analyses showed Cs2Ba3(P2O7)2 and Cs2BaP2O7 to melt congruently, and Cs2Ba3(P2O7)2 to exhibit a wide transparent region with a cut-off edge below 176 nm. The NLO properties and electronic structures of these compounds were investigated using first-principles calcualtions.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@ms.xjb.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Lin
authors.initials: L
authors.lastname: Li
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@ms.xjb.ac.cn.
authors.forename: Shujuan
authors.initials: S
authors.lastname: Han
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@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: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@ms.xjb.ac.cn.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@ms.xjb.ac.cn.
authors.forename: Hongyi
authors.initials: H
authors.lastname: Li
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@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 Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. slpan@ms.xjb.ac.cn hansj@ms.xjb.ac.cn.
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan