Crystal structure of the Li+ ion-conducting phases, Li0.5−3x RE0.5+x TiO3

RE = Pr, Nd; x ≈ 0.05

Janet M.S. Skakle, Glenn C. Mather, Manuel Morales, Ronald I. Smith, Anthony R. West

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

The crystal structure of the C polymorph of the solid solutions, Li0.5−3x RE0.5+x TiO3 (RE = Pr, Nd) determined from powder neutron diffraction using Rietveld refinement, is an ordered perovskite of the GdFe03 type. The structures of both phases are similar: the A sites contain (0.5+x) RE cations and (0.5−3x) off-centre lithium ions, with 2x sites vacant. Orthorhombic unit cell, RE = Nd: a = 5.43661(7) Å, b = 7.6647(1) Å, c = 5.39752(7) Å; RE = Pr: a = 5.43793(5) Å, b = 7.66828(8) Å, c = 5.40769(5) Å; space group Pnma (no. 62). Conduction occurs by a Li+ vacancy mechanism through interconnecting A sites, avoiding those sites that are occupied by the RE cations.

Original languageEnglish
Pages (from-to)1807-1808
Number of pages2
JournalJournal of Materials Chemistry
Volume5
Issue number11
DOIs
Publication statusPublished - 31 Jan 1995

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Cations
Crystal structure
Positive ions
Ions
Rietveld refinement
Neutron powder diffraction
Polymorphism
Lithium
Perovskite
Vacancies
Solid solutions
perovskite

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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Crystal structure of the Li+ ion-conducting phases, Li0.5−3x RE0.5+x TiO3 : RE = Pr, Nd; x ≈ 0.05. / Skakle, Janet M.S.; Mather, Glenn C.; Morales, Manuel; Smith, Ronald I.; West, Anthony R.

In: Journal of Materials Chemistry, Vol. 5, No. 11, 31.01.1995, p. 1807-1808.

Research output: Contribution to journalArticle

Skakle, Janet M.S. ; Mather, Glenn C. ; Morales, Manuel ; Smith, Ronald I. ; West, Anthony R. / Crystal structure of the Li+ ion-conducting phases, Li0.5−3x RE0.5+x TiO3 : RE = Pr, Nd; x ≈ 0.05. In: Journal of Materials Chemistry. 1995 ; Vol. 5, No. 11. pp. 1807-1808.
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abstract = "The crystal structure of the C polymorph of the solid solutions, Li0.5−3x RE0.5+x TiO3 (RE = Pr, Nd) determined from powder neutron diffraction using Rietveld refinement, is an ordered perovskite of the GdFe03 type. The structures of both phases are similar: the A sites contain (0.5+x) RE cations and (0.5−3x) off-centre lithium ions, with 2x sites vacant. Orthorhombic unit cell, RE = Nd: a = 5.43661(7) {\AA}, b = 7.6647(1) {\AA}, c = 5.39752(7) {\AA}; RE = Pr: a = 5.43793(5) {\AA}, b = 7.66828(8) {\AA}, c = 5.40769(5) {\AA}; space group Pnma (no. 62). Conduction occurs by a Li+ vacancy mechanism through interconnecting A sites, avoiding those sites that are occupied by the RE cations.",
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AU - Morales, Manuel

AU - Smith, Ronald I.

AU - West, Anthony R.

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N2 - The crystal structure of the C polymorph of the solid solutions, Li0.5−3x RE0.5+x TiO3 (RE = Pr, Nd) determined from powder neutron diffraction using Rietveld refinement, is an ordered perovskite of the GdFe03 type. The structures of both phases are similar: the A sites contain (0.5+x) RE cations and (0.5−3x) off-centre lithium ions, with 2x sites vacant. Orthorhombic unit cell, RE = Nd: a = 5.43661(7) Å, b = 7.6647(1) Å, c = 5.39752(7) Å; RE = Pr: a = 5.43793(5) Å, b = 7.66828(8) Å, c = 5.40769(5) Å; space group Pnma (no. 62). Conduction occurs by a Li+ vacancy mechanism through interconnecting A sites, avoiding those sites that are occupied by the RE cations.

AB - The crystal structure of the C polymorph of the solid solutions, Li0.5−3x RE0.5+x TiO3 (RE = Pr, Nd) determined from powder neutron diffraction using Rietveld refinement, is an ordered perovskite of the GdFe03 type. The structures of both phases are similar: the A sites contain (0.5+x) RE cations and (0.5−3x) off-centre lithium ions, with 2x sites vacant. Orthorhombic unit cell, RE = Nd: a = 5.43661(7) Å, b = 7.6647(1) Å, c = 5.39752(7) Å; RE = Pr: a = 5.43793(5) Å, b = 7.66828(8) Å, c = 5.40769(5) Å; space group Pnma (no. 62). Conduction occurs by a Li+ vacancy mechanism through interconnecting A sites, avoiding those sites that are occupied by the RE cations.

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