Structure determination of Ca2MnO4 and Ca2MnO3.5 by X-ray and neutron methods

M. E. Leonowicz, Kenneth R Poeppelmeier, J. M. Longo

Research output: Contribution to journalArticle

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Abstract

The X-ray structure of Ca2MnO4 by single crystal analysis and the X-ray and neutron structures of polycrystalline Ca2MnO3.5 by Rietveld analysis have been determined. Ca2MnO4 crystallizes in the tetragonal space groupI41/acd with lattice constantsa = 5.183(1) A °andc = 24.117(4) A °, a super-cell (a = √2a′, c = 2c′) of theI4/mmm unit cell reported from powder diffraction work. This larger unit cell results from rotations of the MnO6 octahedra about theirz axes which produce a Mn{single bond}O{single bond}Mn bond angle of 161.6° between corner-connected polyhedra. Ca2MnO3.5 crystallizes in the orthorhombic space groupBbcm with lattice constantsa = 5.30 A °,b = 10.05 A °, andc = 12.23 A °. The oxygen defects in the structure produce layers of interconnected MnO5 square-pyramids analogous to those found in the defect perovskite CaMnO2.5. The relationship between theCa2MnO4/Ca2MnO3.5 and the CaMnO3/CaMnO2.5 structures is discussed.

Original languageEnglish
Pages (from-to)71-80
Number of pages10
JournalJournal of Solid State Chemistry
Volume59
Issue number1
DOIs
Publication statusPublished - 1985

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Neutrons
Rietveld analysis
neutrons
X rays
Defects
cells
Perovskite
x rays
defects
Single crystals
Oxygen
pyramids
polyhedrons
single crystals
oxygen
diffraction
single bond
Powder Diffraction
perovskite

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Condensed Matter Physics

Cite this

Structure determination of Ca2MnO4 and Ca2MnO3.5 by X-ray and neutron methods. / Leonowicz, M. E.; Poeppelmeier, Kenneth R; Longo, J. M.

In: Journal of Solid State Chemistry, Vol. 59, No. 1, 1985, p. 71-80.

Research output: Contribution to journalArticle

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abstract = "The X-ray structure of Ca2MnO4 by single crystal analysis and the X-ray and neutron structures of polycrystalline Ca2MnO3.5 by Rietveld analysis have been determined. Ca2MnO4 crystallizes in the tetragonal space groupI41/acd with lattice constantsa = 5.183(1) A °andc = 24.117(4) A °, a super-cell (a = √2a′, c = 2c′) of theI4/mmm unit cell reported from powder diffraction work. This larger unit cell results from rotations of the MnO6 octahedra about theirz axes which produce a Mn{single bond}O{single bond}Mn bond angle of 161.6° between corner-connected polyhedra. Ca2MnO3.5 crystallizes in the orthorhombic space groupBbcm with lattice constantsa = 5.30 A °,b = 10.05 A °, andc = 12.23 A °. The oxygen defects in the structure produce layers of interconnected MnO5 square-pyramids analogous to those found in the defect perovskite CaMnO2.5. The relationship between theCa2MnO4/Ca2MnO3.5 and the CaMnO3/CaMnO2.5 structures is discussed.",
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N2 - The X-ray structure of Ca2MnO4 by single crystal analysis and the X-ray and neutron structures of polycrystalline Ca2MnO3.5 by Rietveld analysis have been determined. Ca2MnO4 crystallizes in the tetragonal space groupI41/acd with lattice constantsa = 5.183(1) A °andc = 24.117(4) A °, a super-cell (a = √2a′, c = 2c′) of theI4/mmm unit cell reported from powder diffraction work. This larger unit cell results from rotations of the MnO6 octahedra about theirz axes which produce a Mn{single bond}O{single bond}Mn bond angle of 161.6° between corner-connected polyhedra. Ca2MnO3.5 crystallizes in the orthorhombic space groupBbcm with lattice constantsa = 5.30 A °,b = 10.05 A °, andc = 12.23 A °. The oxygen defects in the structure produce layers of interconnected MnO5 square-pyramids analogous to those found in the defect perovskite CaMnO2.5. The relationship between theCa2MnO4/Ca2MnO3.5 and the CaMnO3/CaMnO2.5 structures is discussed.

AB - The X-ray structure of Ca2MnO4 by single crystal analysis and the X-ray and neutron structures of polycrystalline Ca2MnO3.5 by Rietveld analysis have been determined. Ca2MnO4 crystallizes in the tetragonal space groupI41/acd with lattice constantsa = 5.183(1) A °andc = 24.117(4) A °, a super-cell (a = √2a′, c = 2c′) of theI4/mmm unit cell reported from powder diffraction work. This larger unit cell results from rotations of the MnO6 octahedra about theirz axes which produce a Mn{single bond}O{single bond}Mn bond angle of 161.6° between corner-connected polyhedra. Ca2MnO3.5 crystallizes in the orthorhombic space groupBbcm with lattice constantsa = 5.30 A °,b = 10.05 A °, andc = 12.23 A °. The oxygen defects in the structure produce layers of interconnected MnO5 square-pyramids analogous to those found in the defect perovskite CaMnO2.5. The relationship between theCa2MnO4/Ca2MnO3.5 and the CaMnO3/CaMnO2.5 structures is discussed.

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