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

Journal Article · Tue Sep 15 00:00:00 EDT 2015 · Crystallography Reports

DOI:https://doi.org/10.1134/S106377451505020X· OSTI ID:22472153

Aksenov, S. M. ^[1]; Stefanovich, S. Yu. ^[2]; Volkov, A. S.; Dimitrova, O. V. ^[1]

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1. Moscow State University, Faculty of Geology (Russian Federation)
2. Moscow State University, Faculty of Chemistry (Russian Federation)

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.

• OSTI ID: 22472153
• Journal Information: Crystallography Reports, Vol. 60, Issue 5; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

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