Synthesis and characterizations of two anhydrous metal borophosphates: M{sup III}{sub 2}BP{sub 3}O{sub 12} (M=Fe, In)
- State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China)
Two members of M{sup III}{sub 2}BP{sub 3}O{sub 12} borophosphates, namely Fe{sub 2}BP{sub 3}O{sub 12} and In{sub 2}BP{sub 3}O{sub 12}, were synthesized by the solid-state method and characterized by the X-ray single crystal diffraction, the powder diffraction and the electron microscopy. They both crystallize in the hexagonal system, space group P6(3)/m (no. 176) and feature 3D architectures, build up of the M{sub 2}O{sub 9} units and B(PO{sub 4}){sub 3} groups via sharing the corners; however, they are not isomorphic for the different crystallographically distinct atomic positions. Optical property measurements of both compounds and magnetic susceptibility measurements of Fe{sub 2}BP{sub 3}O{sub 12} also have been performed. Moreover, in order to gain further insights into the relationship between physical properties and band structure of the M{sup III}{sub 2}BP{sub 3}O{sub 12} borophosphates, theoretical calculations based on density functional theory (DFT) were performed using the total-energy code CASTEP. - Graphical abstract: Two anhydrous metal borophosphates of M{sup III}{sub 2}BP{sub 3}O{sub 12} (M=Fe, In) have been prepared and characterized. They both crystallize in the hexagonal system, space group P6(3)/m (no. 176) and feature 3D architectures build up of the M{sub 2}O{sub 9} units and B(PO{sub 4}){sub 3} groups via sharing the corners, but they are not isomorphic for the different crystallographically distinct atomic positions.
- OSTI ID:
- 21372598
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 5 Vol. 183; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BOROPHOSPHATE GLASS
CALCULATION METHODS
COHERENT SCATTERING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
DENSITY FUNCTIONAL METHOD
DIFFRACTION
ELECTRON MICROSCOPY
GLASS
HEXAGONAL LATTICES
INDIUM COMPOUNDS
IRON COMPOUNDS
MAGNETIC MATERIALS
MAGNETIC PROPERTIES
MAGNETIC SUSCEPTIBILITY
MATERIALS
MICROSCOPY
MONOCRYSTALS
OXYGEN COMPOUNDS
PHOSPHATES
PHOSPHORUS COMPOUNDS
PHYSICAL PROPERTIES
SCATTERING
SPACE GROUPS
SYMMETRY GROUPS
SYNTHESIS
TRANSITION ELEMENT COMPOUNDS
VARIATIONAL METHODS
X-RAY DIFFRACTION