Ab initio constrained crystal-chemical Rietveld refinement of Ca10(VxP1-xO4)6F2 apatites

• Main Authors: Mercier, Patrick H. J., Dong, Zhili, Baikie, Thomas, Page, Yvon Le, White, Timothy John, Whitfield, Pamela S., Mitchel, Lyndon D.
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Ecomaterials
• Online Access: https://hdl.handle.net/10356/90584; http://hdl.handle.net/10220/6901
• Institution: Nanyang Technological University

Extraction of reliable bond distances and angles for Ca10(VxP1-O4)6F2 apatites using standard Rietveld refinement with Cu Kα X-ray powder data was significantly impaired by large imprecision for the O-atom coordinates. An initial attempt to...