Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7
Li, Lin; Han, Shujuan; Lei, Bing-Hua; Wang, Ying; Li, Hongyi; Yang, Zhihua; Pan, Shilie
2016
Source PublicationDalton Transactions
ISSN1477-9226
Volume45Issue:9Pages:3936-3942
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 P207 units, they yielded different three-dimensional (3D) networks: Cs2Ba3(P2O7)(2) crystallized in the NCS Orthorhombic space group P2(1)2(1)2(1), Cs2BaP2O7 in the CS monoclinic space group (P2O7)(2) and LiCsBaP2O7, having an identical stoichiometry with Cs2BaP2O7, crystallized in monoclinic space group, P2(1)/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.

DOI10.1039/e5dt05026j
Indexed BySCI
WOS IDWOS:000371140900035
Citation statistics
Cited Times:28[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4356
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorHan, Shujuan
AffiliationChinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Li, Lin,Han, Shujuan,Lei, Bing-Hua,et al. Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7[J]. Dalton Transactions,2016,45(9):3936-3942.
APA Li, Lin.,Han, Shujuan.,Lei, Bing-Hua.,Wang, Ying.,Li, Hongyi.,...&Pan, Shilie.(2016).Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7.Dalton Transactions,45(9),3936-3942.
MLA Li, Lin,et al."Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7".Dalton Transactions 45.9(2016):3936-3942.
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