calcium barium pyrophosphate

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 碱土金属氧阴离子化合物
• 英文名称: calcium barium pyrophosphate
• 英文别名: calcium barium pyrophosphate CaBaP2O7, low temperature, monoclinic, P21/C；Calcium;barium(2+);phosphonato phosphate
• 化学式: Ba*Ca*O₇P₂
• 分子量: 351.351
• InChiKey: WYVCVGYLGFOXTP-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -4.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  136
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ammonium dihydrogen phosphate 、 barium carbonate 、 calcium carbonate 以 neat (no solvent, solid phase) 为溶剂， 以99%的产率得到calcium barium pyrophosphate
  参考文献：
  名称：

  A simple route to full structural analysis of biophosphates and their application to materials discovery

  摘要：

  我们采用了一套综合的合成和表征技术，包括基于同步辐射的单晶、粉末X射线衍射、核磁共振和电子衍射，发现了CaxBa2−xP2O7多晶磷酸盐体系中的两种新的独特结构。这些材料作为生物材料和荧光粉具有特殊的应用价值。通过光谱和衍射技术的组合，钙钡焦磷酸盐CaBaP2O7被证明具有两种多晶结构，与之前报道的钙、锶和钡焦磷酸盐的五种多晶结构完全不同。在1200°C下制备的高温多晶HT-CaBaP2O7为正交晶系，空间群为P212121，a = 13.0494 Å，b = 8.9677 Å，c = 5.5444 Å。在1000°C以下制备的低温多晶LT-CaBaP2O7为单斜晶系，空间群为P21/c，尺寸为a = 12.065 Å，b = 10.582 Å，c = 9.515 Å，β = 94.609°。

  DOI：

  10.1039/c2dt00023g

文献信息

• Spectroscopic investigations of Dy3+ activated MCaP2O7 (M = Sr/Ba) pyrophosphate phosphors
  作者：R.L. Kohale、S.J. Dhoble

  DOI：10.1016/j.jallcom.2018.04.192

  日期：2018.7

  The dysprosium activated SrCaP2O7 and BaCaP2O7 phosphors were synthesized by solid-state diffusion technique and studied for their phase uniformity by X-ray diffraction pattern (XRD). Besides, photoluminescence (PL) properties under ultraviolet (UV) ray excitation have been investigated. Photoluminescence (PL) excitation spectrum measurement shows these phosphors can be efficiently excited by near-ultraviolet (UV) light from 300 to 400 nm and presents dominant luminescence band centered at around 470-490 nm (blue) and 575 nm (yellow). A scanning electron microscope (SEM) shows an average crystallite size in sub-micrometer range. The room temperature FTIR spectrum was investigated to study the nature of the chemical bonds and their molecular environment. CIE chromaticity coordinates values are estimated from emission spectra of SrCaP2O7:Dy3+ and BaCaP2O7: Dy3+ for the prepared samples. The obtained results indicate that these phosphors have possible applications in the lamp industry especially for solid state lighting and n-UV LED. The investigations on quantum efficiency, quantum yield and the energy band gap will be carried out in near future for the present phosphors. (C) 2018 Elsevier B.V. All rights reserved.
• A simple route to full structural analysis of biophosphates and their application to materials discovery
  作者：Matthew R. Hill、Timothy J. Bastow、Laure Bourgeois、David R. Turner、Aaron Seeber、Katie McBean、Harold J. Whitfield

  DOI：10.1039/c2dt00023g

  日期：——

  An integrated suite of synthesis and characterisation techniques that includes synchrotron-based single crystal, powder X-ray diffraction, nuclear magnetic resonance and electron diffraction have been employed to uncover two new distinct structures in the CaxBa2−xP2O7 polymorphic phosphate system. These materials have particular relevance for their application as both biomaterials and phosphors. Calcium barium pyrophosphate, CaBaP2O7, was shown by a combination of spectroscopic and diffraction techniques to have two polymorphs distinct in structure from all of the five previously reported polymorphs of Ca, Sr and Ba pyrophosphate. A high temperature polymorph HT-CaBaP2O7 prepared at 1200 °C is orthorhombic, of space group P212121 with a = 13.0494 Å, b = 8.9677 Å, c = 5.5444 Å. A low temperature polymorph LT-CaBaP2O7, prepared below 1000 °C, is monoclinic with space group P21/c and dimensions a = 12.065 Å, b = 10.582 Å, c = 9.515 Å, β = 94.609°.

  我们采用了一套综合的合成和表征技术，包括基于同步辐射的单晶、粉末X射线衍射、核磁共振和电子衍射，发现了CaxBa2−xP2O7多晶磷酸盐体系中的两种新的独特结构。这些材料作为生物材料和荧光粉具有特殊的应用价值。通过光谱和衍射技术的组合，钙钡焦磷酸盐CaBaP2O7被证明具有两种多晶结构，与之前报道的钙、锶和钡焦磷酸盐的五种多晶结构完全不同。在1200°C下制备的高温多晶HT-CaBaP2O7为正交晶系，空间群为P212121，a = 13.0494 Å，b = 8.9677 Å，c = 5.5444 Å。在1000°C以下制备的低温多晶LT-CaBaP2O7为单斜晶系，空间群为P21/c，尺寸为a = 12.065 Å，b = 10.582 Å，c = 9.515 Å，β = 94.609°。