title: Synthesis and ab initio X-ray powder diffraction structure of the new alkali and alkali earth metal borate NaCa(BO3).
abstract: A sodium calcium borate, NaCaBO3, has been synthesized by the solid-state reaction method and the structure solved from X-ray powder diffraction data. The compound crystallizes in space group Pmmn and has a desired structure type containing isolated planar BO3(3-) anions. Mixed occupancy is found to exist in the Ca site, with partial replacement by Na. One Ca/Na mixed atom and one Na atom are at sites with mm2 symmetry, and a second Ca/Na mixed atom, an Na atom, two B and two O atoms are on mirror planes.
authors.affiliation: Nanoscale Physics and Device Laboratory, Institute of Physics, Chinese Academy of Sciences, PO Box 603, Beijing 100080, People's Republic of China.
authors.forename: L
authors.initials: L
authors.lastname: Wu
authors.forename: X L
authors.initials: XL
authors.lastname: Chen
authors.forename: X Z
authors.initials: XZ
authors.lastname: Li
authors.forename: L
authors.initials: L
authors.lastname: Dai
authors.forename: Y P
authors.initials: YP
authors.lastname: Xu
authors.forename: M
authors.initials: M
authors.lastname: Zhao