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Title: Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates

Abstract

When appropriately activated, alkali rare-earth double phosphates of the form: M3RE(PO4)2 (where M denotes an alkali metal and RE represents either a rare-earth element or Y or Sc) are of interest for use as inorganic scintillators for radiation detection at relatively long optical emission wavelengths. These compounds exhibit layered crystal structures whose symmetry properties depend on the relative sizes of the rare-earth and alkali-metal cations. Single-crystal X-ray and powder neutron diffraction methods were used here to refine the structures of the series of rare-earth double phosphate compounds: K3RE(PO4)2 with RE = Lu, Er, Ho, Dy, Gd, Nd, Ce, plus Y and Sc - as well as the compounds: A3Lu(PO4)2, with A = Rb, and Cs. The double phosphate K3Lu(PO4)2 was reported and structurally refined previously. This material had a hexagonal unit cell at room temperature with the Lu ion six-fold coordinated with oxygen atoms of the surrounding phosphate groups. Additionally two lower-temperature phases were observed for K3Lu(PO4)2. The first phase transition to a monoclinic P21/m phase occurred at ~230 K, and the Lu ion retained its six-fold coordination. The second K3Lu(PO4)2 phase transition occurred at ~130 K. The P21/m space group symmetry was retained, however, one of the phosphate groupsmore » rotated to increase the oxygen coordination number of Lu from six to seven. This structure then became isostructural with the room-temperature form of the compound K3Yb(PO4)2 reported here that also exhibits an additional high-temperature phase which occurs at T = 120 °C with a transformation to hexagonal P-3 space group symmetry and a Yb-ion coordination number reduction from seven to six. This latter result was confirmed using EXAFS. The single-crystal growth methods structural systematics, and thermal expansion properties of the present series of alkali rare-earth double phosphates, as determined by X-ray and neutron diffraction methods, are treated here.« less

Authors:
 [1];  [1];  [1];  [1];  [2]
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  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1222565
Alternate Identifier(s):
OSTI ID: 1397500
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 655; Journal ID: ISSN 0925-8388
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Rare earth alloys; Compounds

Citation Formats

Farmer, James Matthew, Boatner, Lynn A., Chakoumakos, Bryan C., Rawn, Claudia J., and Richardson, Jim. Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates. United States: N. p., 2016. Web. doi:10.1016/j.jallcom.2015.09.124.
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Farmer, James Matthew, Boatner, Lynn A., Chakoumakos, Bryan C., Rawn, Claudia J., & Richardson, Jim. Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates. United States. https://doi.org/10.1016/j.jallcom.2015.09.124
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Farmer, James Matthew, Boatner, Lynn A., Chakoumakos, Bryan C., Rawn, Claudia J., and Richardson, Jim. Fri . "Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates". United States. https://doi.org/10.1016/j.jallcom.2015.09.124. https://www.osti.gov/servlets/purl/1222565.
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@article{osti_1222565,
title = {Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates},
author = {Farmer, James Matthew and Boatner, Lynn A. and Chakoumakos, Bryan C. and Rawn, Claudia J. and Richardson, Jim},
abstractNote = {When appropriately activated, alkali rare-earth double phosphates of the form: M3RE(PO4)2 (where M denotes an alkali metal and RE represents either a rare-earth element or Y or Sc) are of interest for use as inorganic scintillators for radiation detection at relatively long optical emission wavelengths. These compounds exhibit layered crystal structures whose symmetry properties depend on the relative sizes of the rare-earth and alkali-metal cations. Single-crystal X-ray and powder neutron diffraction methods were used here to refine the structures of the series of rare-earth double phosphate compounds: K3RE(PO4)2 with RE = Lu, Er, Ho, Dy, Gd, Nd, Ce, plus Y and Sc - as well as the compounds: A3Lu(PO4)2, with A = Rb, and Cs. The double phosphate K3Lu(PO4)2 was reported and structurally refined previously. This material had a hexagonal unit cell at room temperature with the Lu ion six-fold coordinated with oxygen atoms of the surrounding phosphate groups. Additionally two lower-temperature phases were observed for K3Lu(PO4)2. The first phase transition to a monoclinic P21/m phase occurred at ~230 K, and the Lu ion retained its six-fold coordination. The second K3Lu(PO4)2 phase transition occurred at ~130 K. The P21/m space group symmetry was retained, however, one of the phosphate groups rotated to increase the oxygen coordination number of Lu from six to seven. This structure then became isostructural with the room-temperature form of the compound K3Yb(PO4)2 reported here that also exhibits an additional high-temperature phase which occurs at T = 120 °C with a transformation to hexagonal P-3 space group symmetry and a Yb-ion coordination number reduction from seven to six. This latter result was confirmed using EXAFS. The single-crystal growth methods structural systematics, and thermal expansion properties of the present series of alkali rare-earth double phosphates, as determined by X-ray and neutron diffraction methods, are treated here.},
doi = {10.1016/j.jallcom.2015.09.124},
journal = {Journal of Alloys and Compounds},
number = ,
volume = 655,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 2016},
month = {Fri Jan 01 00:00:00 EST 2016}
}
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    Works referencing / citing this record:

    Flux Synthesis, Monoclinic Structure, and Luminescence of Europium(III)-Doped K 3 La(PO 4 ) 2
    journal, September 2018

    • Terebilenko, Kateryna V.; Kyselov, Dmitryi V.; Baumer, Vyacheslav N.
    • Crystal Research and Technology, Vol. 53, Issue 10
    • DOI: 10.1002/crat.201800158

    Cs 2 Zn 5 (PO 4 ) 4 and Cs 3 La(PO 4 ) 2 : Two Cs-Containing Phosphates with Three-Dimensional Frameworks : Cs
    journal, May 2019

    • Guo, Fengjiao; Han, Jian; Cheng, Jianian
    • European Journal of Inorganic Chemistry, Vol. 2019, Issue 19
    • DOI: 10.1002/ejic.201900241
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