title: A simple route to full structural analysis of biophosphates and their application to materials discovery.
abstract: An integrated suite of synthesis and characterisation techniques that includes synchrotron-based single crystal, powder X-ray diffraction, nuclear magnetic resonance and electron diffraction have been employed to uncover two new distinct structures in the Ca(x)Ba(2-x)P(2)O(7) polymorphic phosphate system. These materials have particular relevance for their application as both biomaterials and phosphors. Calcium barium pyrophosphate, CaBaP(2)O(7), was shown by a combination of spectroscopic and diffraction techniques to have two polymorphs distinct in structure from all of the five previously reported polymorphs of Ca, Sr and Ba pyrophosphate. A high temperature polymorph HT-CaBaP(2)O(7) prepared at 1200 °C is orthorhombic, of space group P(212121) with a = 13.0494 Å, b = 8.9677 Å, c = 5.5444 Å. A low temperature polymorph LT-CaBaP(2)O(7), prepared below 1000 °C, is monoclinic with space group P2(1)/c and dimensions a = 12.065 Å, b = 10.582 Å, c = 9.515 Å, β = 94.609°.
authors.affiliation: CSIRO Materials Science and Engineering, Clayton South MDC, VIC, Australia. matthew.hill@csiro
authors.forename: Matthew R
authors.initials: MR
authors.lastname: Hill
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Bastow
authors.forename: Laure
authors.initials: L
authors.lastname: Bourgeois
authors.forename: David R
authors.initials: DR
authors.lastname: Turner
authors.forename: Aaron
authors.initials: A
authors.lastname: Seeber
authors.forename: Katie
authors.initials: K
authors.lastname: McBean
authors.forename: Harold J
authors.initials: HJ
authors.lastname: Whitfield
mesh_terms: D017609:Barium Compounds / Q000737:chemistry*; D017610:Calcium Compounds / Q000737:chemistry*; D011756:Diphosphates / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D046529:Microscopy, Electron, Transmission; D015394:Molecular Structure; D033362:Powder Diffraction; D017356:Synchrotrons; D013696:Temperature; D014961:X-Ray Diffraction
chemical_list: D017609:Barium Compounds; D017610:Calcium Compounds; D011756:Diphosphates