Synthesis and ab initio X-ray powder diffraction structure of the new alkali and alkali earth metal borate NaCa(BO3)

L Wu; X L Chen; X Z Li; L Dai; Y P Xu; M Zhao

doi:10.1107/S010827010401964X

Synthesis and ab initio X-ray powder diffraction structure of the new alkali and alkali earth metal borate NaCa(BO3)

Acta Crystallogr C. 2005 Mar;61(Pt 3):i32-4. doi: 10.1107/S010827010401964X. Epub 2005 Feb 28.

Authors

L Wu¹, X L Chen, X Z Li, L Dai, Y P Xu, M Zhao

Affiliation

¹ Nanoscale Physics and Device Laboratory, Institute of Physics, Chinese Academy of Sciences, PO Box 603, Beijing 100080, People's Republic of China.

PMID: 15750220
DOI: 10.1107/S010827010401964X

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.