PMID- 26831497
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160622
LR  - 20160224
IS  - 1477-9234 (Electronic)
IS  - 1477-9226 (Linking)
VI  - 45
IP  - 9
DP  - 2016 Mar 7
TI  - Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 
      and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7.
PG  - 3936-42
LID - 10.1039/c5dt05026j [doi]
AB  - 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.
FAU - Li, Lin
AU  - Li L
AD  - 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.
FAU - Han, Shujuan
AU  - Han S
AD  - 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.
FAU - Lei, Bing-Hua
AU  - Lei BH
AD  - 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.
FAU - Wang, Ying
AU  - Wang Y
AD  - 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.
FAU - Li, Hongyi
AU  - Li H
AD  - 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.
FAU - Yang, Zhihua
AU  - Yang Z
AD  - 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.
FAU - Pan, Shilie
AU  - Pan S
AD  - 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.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - England
TA  - Dalton Trans
JT  - Dalton transactions (Cambridge, England : 2003)
JID - 101176026
EDAT- 2016/02/03 06:00
MHDA- 2016/02/03 06:01
CRDT- 2016/02/03 06:00
PHST- 2016/02/03 06:00 [entrez]
PHST- 2016/02/03 06:00 [pubmed]
PHST- 2016/02/03 06:01 [medline]
AID - 10.1039/c5dt05026j [doi]
PST - ppublish
SO  - Dalton Trans. 2016 Mar 7;45(9):3936-42. doi: 10.1039/c5dt05026j.