Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)(2)
Liu, L (Liu, Lu)1; Zhang, FF (Zhang, Fangfang)1; Pan, SL (Pan, Shilie)1; Lei, C (Lei, Chen)1; Zhang, FY (Zhang, Fangyuan)1; Dong, XY (Dong, Xiaoyu)1; Wang, Z (Wang, Zheng)1; Yu, HW (Yu, Hongwei)1; Yang, ZH (Yang, Zhihua)1
2015
Source PublicationSOLID STATE SCIENCES
ISSN1293-2558
Volume39Issue:1Pages:105-109
Abstract

A new mixed alkaline earth metal borate, Ba2Ca2(B2O5)(2), has been synthesized by standard solid-state reaction method and the crystal structure has been determined by the single crystal X-ray diffraction method. It crystallizes in the monoclinic system, space group P2(1)/c (No. 14) with a = 6.568(2) angstrom, b = 20.545(7) angstrom, c = 8.201(2) angstrom, beta = 117.00(2)degrees, and Z = 4. The structure contains an infinite three-dimensional (3D) matrix that is built up of BaOn (n = 7, 9) polyhedra, CaO6 octahedra and isolated B2O5 groups. Specifically, the configuration and arrangement of the B2O5 groups are discussed comparing with those in other two alkaline earth metal borates, MgSrB2O5 and Mg3Ca3(B2O5)(3). Thermal stability measurements reveal that Ba2Ca2(B2O5)(2) melts incongruently at 1015 degrees C. Optical properties of Ba2Ca2(B2O5)(2) were investigated and the first-principle theoretical calculations were performed to understand the electronic structure.

KeywordBa2ca2(B2o5)(2) Crystal Structure Electronic Structure
DOI10.1016/j.solidstatesciences.2014.12.002
Indexed BySCI
WOS IDWOS:000348952700017
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4888
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 AuthorZhang, FF (Zhang, Fangfang)
Affiliation1.Xinjiang Tech Inst Phys & Chem CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, L ,Zhang, FF ,Pan, SL ,et al. Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)(2)[J]. SOLID STATE SCIENCES,2015,39(1):105-109.
APA Liu, L .,Zhang, FF .,Pan, SL .,Lei, C .,Zhang, FY .,...&Yang, ZH .(2015).Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)(2).SOLID STATE SCIENCES,39(1),105-109.
MLA Liu, L ,et al."Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)(2)".SOLID STATE SCIENCES 39.1(2015):105-109.
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