Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods
Abstract
The flux growth method was successfully employed to synthesize millimeter-sized single crystals of the ternary barium vanadium pnictides Ba5V12As19+x (x ≈ 0.02) and Ba5V12Sb19+x (x ≈ 0.36), using molten Pb and Sb, respectively. Both compositions crystallize in space group $$P\overline 43m$$ and adopt a structure similar to those of the barium titanium pnictides Ba5Ti12Pn19+x (Pn = Sb, Bi), yet with a subtly different disorder, involving the pnictogen and barium atoms. Attempts to obtain an arsenide analog of Ba5Ti12Pn19+x using a Pb flux technique yielded binary arsenides. High-temperature treatment of the elements Ba, Ti, and As in Nb or Ta tubes resulted in side reactions with the crucible materials and produced two isostructural compositions Ba8Ti13–xMxAs21 (M = Nb, Ta; x ≈ 4), representing a new structure type. The latter structure displays fcc-type metal clusters comprised of statistically distributed Ti and M atoms (M = Nb, Ta) with multi-center and two-center bonding within the clusters, as suggested by our first-principle calculations.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Delaware, Newark, DE (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1582074
- Alternate Identifier(s):
- OSTI ID: 1595739; OSTI ID: 1697977
- Grant/Contract Number:
- SC0008885
- Resource Type:
- Published Article
- Journal Name:
- Frontiers in Chemistry
- Additional Journal Information:
- Journal Name: Frontiers in Chemistry Journal Volume: 7; Journal ID: ISSN 2296-2646
- Publisher:
- Frontiers Research Foundation
- Country of Publication:
- Switzerland
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; flux growth; pnictides; crystal structure; electronic structure; metal clusters
Citation Formats
Ovchinnikov, Alexander, and Bobev, Svilen. Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods. Switzerland: N. p., 2020.
Web. doi:10.3389/fchem.2019.00909.
Ovchinnikov, Alexander, & Bobev, Svilen. Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods. Switzerland. https://doi.org/10.3389/fchem.2019.00909
Ovchinnikov, Alexander, and Bobev, Svilen. Fri .
"Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods". Switzerland. https://doi.org/10.3389/fchem.2019.00909.
@article{osti_1582074,
title = {Exploration of Multi-Component Vanadium and Titanium Pnictides Using Flux Growth and Conventional High-Temperature Methods},
author = {Ovchinnikov, Alexander and Bobev, Svilen},
abstractNote = {The flux growth method was successfully employed to synthesize millimeter-sized single crystals of the ternary barium vanadium pnictides Ba5V12As19+x (x ≈ 0.02) and Ba5V12Sb19+x (x ≈ 0.36), using molten Pb and Sb, respectively. Both compositions crystallize in space group $P\overline 43m$ and adopt a structure similar to those of the barium titanium pnictides Ba5Ti12Pn19+x (Pn = Sb, Bi), yet with a subtly different disorder, involving the pnictogen and barium atoms. Attempts to obtain an arsenide analog of Ba5Ti12Pn19+x using a Pb flux technique yielded binary arsenides. High-temperature treatment of the elements Ba, Ti, and As in Nb or Ta tubes resulted in side reactions with the crucible materials and produced two isostructural compositions Ba8Ti13–xMxAs21 (M = Nb, Ta; x ≈ 4), representing a new structure type. The latter structure displays fcc-type metal clusters comprised of statistically distributed Ti and M atoms (M = Nb, Ta) with multi-center and two-center bonding within the clusters, as suggested by our first-principle calculations.},
doi = {10.3389/fchem.2019.00909},
journal = {Frontiers in Chemistry},
number = ,
volume = 7,
place = {Switzerland},
year = {Fri Jan 10 00:00:00 EST 2020},
month = {Fri Jan 10 00:00:00 EST 2020}
}
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