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

Title: Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O

Abstract

Attempts to synthesize the hypothetical anhydrous fluoroperovskite NaCdF{sub 3}, which has been predicted to be stable, resulted instead in a hydrated fluoride of nominal composition NaCdF{sub 3}.3H{sub 2}O. It decomposes to sodium fluoride, cadmium fluoride, and water at 60deg. C. Its structure has been determined by single-crystal X-ray diffraction. Na{sub 0.92(2)}Cd{sub 1.08}F{sub 3.08}.2.92H{sub 2}O crystallizes in the cubic space group Fm3-bar m with a=8.2369(4)A and Z=4. The structure is based on the NaSbF{sub 6}-type (an ordered variant of the ReO{sub 3}-type) and features tilted sodium- and cadmium-centred octahedra that are linked by shared vertices to form a three-dimensional network. Substitutional disorder occurs on the nonmetal site, which is occupied by both F and O atoms, and on one of the metal sites, which is occupied by 92% Na and 8% Cd. A four-fold orientational disorder of the tilted octahedra is manifested as partial occupancy (25%) of the nonmetal site. A scheme to synthesize the anhydrous fluoride is presented.

Authors:
 [1];  [2];  [3];  [4];  [3]
  1. Department of Chemistry, University of Nebraska at Omaha, 6001 Dodge Street, Omaha, NE 68182 (United States). E-mail: robertsmith@mail.unomaha.edu
  2. Department of Chemistry, University of Alberta, Edmonton, Alta., T6G 2G2 (Canada)
  3. Department of Physics and Astronomy, University of Nebraska-Lincoln, Lincoln, NE 68588 (United States)
  4. Department of Chemistry, University of Nebraska at Omaha, 6001 Dodge Street, Omaha, NE 68182 (United States)
Publication Date:
OSTI Identifier:
20891652
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 41; Journal Issue: 3; Other Information: DOI: 10.1016/j.materresbull.2005.07.015; PII: S0025-5408(05)00270-9; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CADMIUM; CADMIUM FLUORIDES; CRYSTAL GROWTH; CUBIC LATTICES; HYDRATES; MONOCRYSTALS; RHENIUM OXIDES; SODIUM; SODIUM FLUORIDES; SPACE GROUPS; X-RAY DIFFRACTION

Citation Formats

Smith, Robert W., Mar, Arthur, Liu Jianjun, Schnell, Stan, and Hardy, John R. Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O. United States: N. p., 2006. Web. doi:10.1016/j.materresbull.2005.07.015.
Smith, Robert W., Mar, Arthur, Liu Jianjun, Schnell, Stan, & Hardy, John R. Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O. United States. doi:10.1016/j.materresbull.2005.07.015.
Smith, Robert W., Mar, Arthur, Liu Jianjun, Schnell, Stan, and Hardy, John R. Thu . "Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O". United States. doi:10.1016/j.materresbull.2005.07.015.
@article{osti_20891652,
title = {Orientational disorder in sodium cadmium trifluoride trihydrate, NaCdF{sub 3}.3H{sub 2}O},
author = {Smith, Robert W. and Mar, Arthur and Liu Jianjun and Schnell, Stan and Hardy, John R.},
abstractNote = {Attempts to synthesize the hypothetical anhydrous fluoroperovskite NaCdF{sub 3}, which has been predicted to be stable, resulted instead in a hydrated fluoride of nominal composition NaCdF{sub 3}.3H{sub 2}O. It decomposes to sodium fluoride, cadmium fluoride, and water at 60deg. C. Its structure has been determined by single-crystal X-ray diffraction. Na{sub 0.92(2)}Cd{sub 1.08}F{sub 3.08}.2.92H{sub 2}O crystallizes in the cubic space group Fm3-bar m with a=8.2369(4)A and Z=4. The structure is based on the NaSbF{sub 6}-type (an ordered variant of the ReO{sub 3}-type) and features tilted sodium- and cadmium-centred octahedra that are linked by shared vertices to form a three-dimensional network. Substitutional disorder occurs on the nonmetal site, which is occupied by both F and O atoms, and on one of the metal sites, which is occupied by 92% Na and 8% Cd. A four-fold orientational disorder of the tilted octahedra is manifested as partial occupancy (25%) of the nonmetal site. A scheme to synthesize the anhydrous fluoride is presented.},
doi = {10.1016/j.materresbull.2005.07.015},
journal = {Materials Research Bulletin},
number = 3,
volume = 41,
place = {United States},
year = {Thu Mar 09 00:00:00 EST 2006},
month = {Thu Mar 09 00:00:00 EST 2006}
}