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

M. E. Leonowicz; K. R. Poeppelmeier; J. M. Longo

doi:10.1016/0022-4596(85)90352-4

Structure determination of Ca₂MnO₄ and Ca₂MnO_3.5 by X-ray and neutron methods

M. E. Leonowicz^*, K. R. Poeppelmeier, J. M. Longo

^*Corresponding author for this work

Chemistry

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Abstract

The X-ray structure of Ca₂MnO₄ by single crystal analysis and the X-ray and neutron structures of polycrystalline Ca₂MnO_3.5 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. Ca₂MnO_3.5 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 CaMnO_2.5. The relationship between theCa₂MnO₄/Ca₂MnO_3.5 and the CaMnO₃/CaMnO_2.5 structures is discussed.

Original language	English (US)
Pages (from-to)	71-80
Number of pages	10
Journal	Journal of Solid State Chemistry
Volume	59
Issue number	1
DOIs	https://doi.org/10.1016/0022-4596(85)90352-4
State	Published - Aug 1985

ASJC Scopus subject areas

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

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@article{1082459120724c959f7b3f8443b48d82,

title = "Structure determination of Ca2MnO4 and Ca2MnO3.5 by X-ray and neutron methods",

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.",

author = "Leonowicz, {M. E.} and Poeppelmeier, {K. R.} and Longo, {J. M.}",

year = "1985",

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doi = "10.1016/0022-4596(85)90352-4",

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T1 - Structure determination of Ca2MnO4 and Ca2MnO3.5 by X-ray and neutron methods

AU - Leonowicz, M. E.

AU - Poeppelmeier, K. R.

AU - Longo, J. M.

PY - 1985/8

Y1 - 1985/8

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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Structure determination of Ca₂MnO₄ and Ca₂MnO_3.5 by X-ray and neutron methods

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