Neutron and X-ray diffraction studies on the high temperature phase of Mn{sub 3}(VO{sub 4}){sub 2}, the new isostructural compound NaMn{sub 4}(VO{sub 4}){sub 3} and their mixed crystals Na{sub x}Mn{sub 4.5-x/2}(VO{sub 4}){sub 3} (0{<=}x{<=}1)

Journal Article · Mon Oct 15 04:00:00 EDT 2012 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2012.06.003· OSTI ID:22149877

Clemens, Oliver ^[1]; Haberkorn, Robert ^[2]; Springborg, Michael ^[3]

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1. Universitaet des Saarlandes, Institut fuer Anorganische und Analytische Chemie und Radiochemie, Am Markt, Zeile 5, 66125 Saarbruecken (Germany)
2. Universitaet des Saarlandes, Anorganische Festkoerperchemie, Am Markt, Zeile 3, 66125 Saarbruecken (Germany)
3. Universitaet des Saarlandes, Physikalische und Theoretische Chemie, Campus B2 2, 66123 Saarbruecken (Germany)

This paper presents a detailed structure analysis (combined Rietveld analysis of X-ray and neutron powder diffraction data as well as quantum mechanical calculations) of the high temperature phase of Mn{sub 3}(VO{sub 4}){sub 2} (space group I4 Macron 2d). Special attention is directed to the analysis of the local coordination around Mn{sup 2+} ions or vacancies within a stella quadrangula configuration of anions. Furthermore, the new compound NaMn{sub 4}(VO{sub 4}){sub 3} is described as well as a range of mixed crystals between NaMn{sub 4}(VO{sub 4}){sub 3} and Mn{sub 3}(VO{sub 4}){sub 2} (described by the formula Na{sub x}Mn{sub 4.5-x/2}(VO{sub 4}){sub 3}, 0{<=}x{<=}1) which were synthesized by a solid state route. All compounds were shown to be isostructural to the high temperature phase Mn{sub 3}(VO{sub 4}){sub 2}. - Graphical abstract: The crystal structure of the new compound NaMn{sub 4}(VO{sub 4}){sub 3}. Highlights: Black-Right-Pointing-Pointer We present neutron and X-ray diffraction studies on high temperature-Mn{sub 3}(VO{sub 4}){sub 2}. Black-Right-Pointing-Pointer Structural details of partly filled stellae quadrangulae positions are discussed. Black-Right-Pointing-Pointer Refined structural parameters and theoretical calculations are compared. Black-Right-Pointing-Pointer We investigate the mixed crystal system Mn{sub 3}(VO{sub 4}){sub 2}-NaMn{sub 4}(VO{sub 4}){sub 3}.

• OSTI ID: 22149877
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 194; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ANIONS
CRYSTALS
DENSITY FUNCTIONAL METHOD
MANGANESE
MANGANESE IONS
NEUTRON DIFFRACTION
NEUTRONS
QUANTUM MECHANICS
SOLIDS
SPACE GROUPS
TEMPERATURE RANGE 0400-1000 K
VANADATES
X RADIATION
X-RAY DIFFRACTION