skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}

Abstract

The new lithium borate HP-LiB{sub 3}O{sub 5} was synthesized under high-pressure/high-temperature conditions of 6 GPa and 1050 deg. C in a multianvil press with a Walker-type module. The compound crystallizes in the space group Pnma (no. 62) with the lattice parameters a=829.7(2), b=759.6(2), and c=1726.8(4) pm (Z=16). The high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO{sub 4} tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. Band assignments of measured IR- and Raman spectra were done via quantum-mechanical calculations. Additionally, the thermal behavior of HP-LiB{sub 3}O{sub 5} was investigated. - Graphical abstract: The new high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO4 tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. In this paper, the synthesis, the crystal structure, and the properties of HP-LiB{sub 3}O{sub 5} are described. Highlights: > Synthesis of a new lithium borate with the composition HP-LiB{sub 3}O{sub 5} at high pressure. > In contrast to the non-centrosymmetric phase LiB{sub 3}O{sub 5}, this high-pressure phase is centrosymmetric. > First example of ternary alkali borates exhibiting threefold bridging oxygen atoms.

Authors:
;  [1]; ;  [2];  [1];  [1]
  1. Institut fuer Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Universitaet Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria)
  2. Institut fuer Mineralogie und Petrographie, Leopold-Franzens-Universitaet Innsbruck, Innrain 52, A-6020 Innsbruck (Austria)
Publication Date:
OSTI Identifier:
21580268
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 184; Journal Issue: 9; Other Information: DOI: 10.1016/j.jssc.2011.07.011; PII: S0022-4596(11)00380-X; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BORATES; LATTICE PARAMETERS; LITHIUM; LITHIUM COMPOUNDS; LITHIUM IONS; ORTHORHOMBIC LATTICES; OXYGEN; PRESSURE RANGE MEGA PA 10-100; QUANTUM MECHANICS; RAMAN SPECTRA; SPACE GROUPS; SYNTHESIS; TEMPERATURE RANGE 0400-1000 K; THREE-DIMENSIONAL CALCULATIONS; ALKALI METAL COMPOUNDS; ALKALI METALS; BORON COMPOUNDS; CHARGED PARTICLES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ELEMENTS; IONS; MECHANICS; METALS; NONMETALS; OXYGEN COMPOUNDS; PRESSURE RANGE; PRESSURE RANGE MEGA PA; SPECTRA; SYMMETRY GROUPS; TEMPERATURE RANGE

Citation Formats

Neumair, Stephanie C., Vanicek, Stefan, Kaindl, Reinhard, Toebbens, Daniel M., Wurst, Klaus, and Huppertz, Hubert, E-mail: Hubert.Huppertz@uibk.ac.at. High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}. United States: N. p., 2011. Web. doi:10.1016/j.jssc.2011.07.011.
Neumair, Stephanie C., Vanicek, Stefan, Kaindl, Reinhard, Toebbens, Daniel M., Wurst, Klaus, & Huppertz, Hubert, E-mail: Hubert.Huppertz@uibk.ac.at. High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}. United States. doi:10.1016/j.jssc.2011.07.011.
Neumair, Stephanie C., Vanicek, Stefan, Kaindl, Reinhard, Toebbens, Daniel M., Wurst, Klaus, and Huppertz, Hubert, E-mail: Hubert.Huppertz@uibk.ac.at. Thu . "High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}". United States. doi:10.1016/j.jssc.2011.07.011.
@article{osti_21580268,
title = {High-pressure synthesis and crystal structure of the lithium borate HP-LiB{sub 3}O{sub 5}},
author = {Neumair, Stephanie C. and Vanicek, Stefan and Kaindl, Reinhard and Toebbens, Daniel M. and Wurst, Klaus and Huppertz, Hubert, E-mail: Hubert.Huppertz@uibk.ac.at},
abstractNote = {The new lithium borate HP-LiB{sub 3}O{sub 5} was synthesized under high-pressure/high-temperature conditions of 6 GPa and 1050 deg. C in a multianvil press with a Walker-type module. The compound crystallizes in the space group Pnma (no. 62) with the lattice parameters a=829.7(2), b=759.6(2), and c=1726.8(4) pm (Z=16). The high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO{sub 4} tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. Band assignments of measured IR- and Raman spectra were done via quantum-mechanical calculations. Additionally, the thermal behavior of HP-LiB{sub 3}O{sub 5} was investigated. - Graphical abstract: The new high-pressure compound HP-LiB{sub 3}O{sub 5} is built up from a three-dimensional network of BO4 tetrahedra and BO{sub 3} groups, which incorporates Li{sup +} ions in channels along the b-axis. In this paper, the synthesis, the crystal structure, and the properties of HP-LiB{sub 3}O{sub 5} are described. Highlights: > Synthesis of a new lithium borate with the composition HP-LiB{sub 3}O{sub 5} at high pressure. > In contrast to the non-centrosymmetric phase LiB{sub 3}O{sub 5}, this high-pressure phase is centrosymmetric. > First example of ternary alkali borates exhibiting threefold bridging oxygen atoms.},
doi = {10.1016/j.jssc.2011.07.011},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 9,
volume = 184,
place = {United States},
year = {2011},
month = {9}
}