skip to main content

Title: Synthesis, crystal structure refinement, and nonlinear-optical properties of CaB{sub 3}O{sub 5}(OH): Comparative crystal chemistry of calcium triborates

Calcium triborate CaB{sub 3}O5(OH) obtained by hydrothermal synthesis in the Ca(OH){sub 2}–H{sub 3}BO{sub 3}–Na{sub 2}CO{sub 3}–KCl system is studied by single-crystal X-ray diffraction. The parameters of the orthorhombic unit cell are as follows: a = 13.490(1), b = 6.9576(3), and c = 4.3930(2) Å; V = 412.32(3) Å{sup 3} and space group Pna2{sub 1}. The structure is refined in the anisotropic approximation of the atomic displacement parameters to R = 4.28% using 972 vertical bar F vertical bar > 4σ(F). It is confirmed that the crystal structure of Ca triborate CaB{sub 3}O{sub 5}(OH) is identical to that described earlier. The hydrogen atom is localized. An SHG signal stronger than that of the quartz standard is registered. The phase transition of calcium triborate into calciborite is found on heating. The comparative crystal-chemical analysis of a series of borates with the general chemical formula 2CaO · 3B{sub 2}O{sub 3} · nH{sub 2}O (n = 0–13) with the constant CaO: B{sub 2}O{sub 3}= 2: 3 ratio and variable content of water is performed.
Authors:
;  [1] ;  [2] ; ;  [1]
  1. Moscow State University, Faculty of Geology (Russian Federation)
  2. Moscow State University, Faculty of Chemistry (Russian Federation)
Publication Date:
OSTI Identifier:
22472153
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 60; Journal Issue: 5; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; BORATES; BORIC ACID; BORON OXIDES; CALCIUM HYDROXIDES; CALCIUM OXIDES; CHEMICAL ANALYSIS; HEATING; HYDROGEN; HYDROTHERMAL SYNTHESIS; LATTICE PARAMETERS; MONOCRYSTALS; OPTICAL PROPERTIES; ORTHORHOMBIC LATTICES; PHASE TRANSFORMATIONS; POTASSIUM CHLORIDES; QUARTZ; SODIUM CARBONATES; X-RAY DIFFRACTION