New salt-inclusion borate, Li3Ca9(BO3)7·2[LiF]: a promising UV NLO material with the coplanar and high density BO3 triangles

Inorg Chem. 2013 May 6;52(9):5359-65. doi: 10.1021/ic4002779. Epub 2013 Apr 12.

Abstract

Introduction of the coplanar BO3 triangles in the alkali metal and alkaline-earth metal mixed fluoborate generates a new UV nonlinear optical material [Li3Ca9(BO3)7]·2[LiF] (LCBF), which possesses a moderate SHG response as large as that of the KDP and a wide transparent region with a UV cutoff edge at 230 nm. The first-principle theoretical calculation suggests that LCBF has a relatively large birefringence (0.07; 532 nm). These properties make it a potential UV nonlinear optical material. And interestingly, LCBF is a salt-inclusion borate with the Li-F chains residing in the one-dimensional open framework, which caters to the development of the salt-inclusion compound in borate.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Borates / chemistry*
  • Calcium / chemistry*
  • Fluorides / chemistry*
  • Lithium Compounds / chemistry*
  • Models, Molecular
  • Salts / chemistry
  • Spectrophotometry, Ultraviolet

Substances

  • Borates
  • Lithium Compounds
  • Salts
  • lithium fluoride
  • Fluorides
  • Calcium