Clathrate BaNi2P4: An Interplay of Heat and Charge Transport Due to Strong Host–Guest Interactions
Abstract
Heat and charge transport properties of the metallic unconventional clathrate BaNi2P4, hosting Ba cations in oversized Ni8P16 cages, are investigated. A novel method of single-crystal growth was developed, yielding 2–3 mm sized crystals of BaNi2P4. We also developed a setup to accurately measure thermal conductivity and electrical resistivity of the synthesized single crystals in a wide temperature range avoiding crystal remounting. BaNi2P4 has a metallic temperature dependence of its electrical resistivity (decreasing with decreasing temperature) and manifests an unconventional T2 power law for 50 K < T < 300 K; below 50 K, the power-law exponent increases gradually such that below 10 K the power law is T5, a predicted but extremely rarely experimentally observed dependence for peculiar electron–phonon interactions. Electronic band structure calculations, consistent with measurements of de Haas–van Alphen oscillations, show large band dispersions with significant contributions of Ba orbitals to states near the Fermi level, which is atypical for clathrates. The thermal properties of BaNi2P4 were probed using a combination of variable-temperature single-crystal X-ray diffraction experiments, heat capacity measurements, first-principles phonon dispersion calculations, and inelastic neutron scattering measurements. BaNi2P4 exhibits significant hybridization of the Ba-guest and Ni–P-framework vibrational modes, which may be enhanced via the detected splitmore »
- Authors:
-
[1];
[3];
[6];
[7];
[1]
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Univ. of California, Davis, CA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Duke Univ., Durham, NC (United States)
- Duke Univ., Durham, NC (United States)
- Univ. of Tennessee, Knoxville, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Ames Lab., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1668270
- Alternate Identifier(s):
- OSTI ID: 1684683
- Report Number(s):
- IS-J-10,190
Journal ID: ISSN 0897-4756
- Grant/Contract Number:
- AC02-07CH11358; SC0008931; SC0001299; SC0019299; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 32; Journal Issue: 18; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Thermal conductivity; Phonons; Crystal structure; Oscillation; Solvates
Citation Formats
Wang, Jian, Dolyniuk, Juli-Anna, Krenkel, Elizabeth H., Niedziela, Jennifer L., Tanatar, Makariy A., Timmons, E. I., Lanigan-Atkins, Tyson, Zhou, Haidong, Cheng, Yongqiang, Ramirez-Cuesta, Anibal J., Schlagel, Deborah L., Kaluarachchi, Udhara S., Wang, Lin-Lin, Bud’ko, Sergey L., Canfield, Paul C., Prozorov, Ruslan, Delaire, Olivier, and Kovnir, Kirill. Clathrate BaNi2P4: An Interplay of Heat and Charge Transport Due to Strong Host–Guest Interactions. United States: N. p., 2020.
Web. doi:10.1021/acs.chemmater.0c02758.
Wang, Jian, Dolyniuk, Juli-Anna, Krenkel, Elizabeth H., Niedziela, Jennifer L., Tanatar, Makariy A., Timmons, E. I., Lanigan-Atkins, Tyson, Zhou, Haidong, Cheng, Yongqiang, Ramirez-Cuesta, Anibal J., Schlagel, Deborah L., Kaluarachchi, Udhara S., Wang, Lin-Lin, Bud’ko, Sergey L., Canfield, Paul C., Prozorov, Ruslan, Delaire, Olivier, & Kovnir, Kirill. Clathrate BaNi2P4: An Interplay of Heat and Charge Transport Due to Strong Host–Guest Interactions. United States. https://doi.org/10.1021/acs.chemmater.0c02758
Wang, Jian, Dolyniuk, Juli-Anna, Krenkel, Elizabeth H., Niedziela, Jennifer L., Tanatar, Makariy A., Timmons, E. I., Lanigan-Atkins, Tyson, Zhou, Haidong, Cheng, Yongqiang, Ramirez-Cuesta, Anibal J., Schlagel, Deborah L., Kaluarachchi, Udhara S., Wang, Lin-Lin, Bud’ko, Sergey L., Canfield, Paul C., Prozorov, Ruslan, Delaire, Olivier, and Kovnir, Kirill. Wed .
"Clathrate BaNi2P4: An Interplay of Heat and Charge Transport Due to Strong Host–Guest Interactions". United States. https://doi.org/10.1021/acs.chemmater.0c02758. https://www.osti.gov/servlets/purl/1668270.
@article{osti_1668270,
title = {Clathrate BaNi2P4: An Interplay of Heat and Charge Transport Due to Strong Host–Guest Interactions},
author = {Wang, Jian and Dolyniuk, Juli-Anna and Krenkel, Elizabeth H. and Niedziela, Jennifer L. and Tanatar, Makariy A. and Timmons, E. I. and Lanigan-Atkins, Tyson and Zhou, Haidong and Cheng, Yongqiang and Ramirez-Cuesta, Anibal J. and Schlagel, Deborah L. and Kaluarachchi, Udhara S. and Wang, Lin-Lin and Bud’ko, Sergey L. and Canfield, Paul C. and Prozorov, Ruslan and Delaire, Olivier and Kovnir, Kirill},
abstractNote = {Heat and charge transport properties of the metallic unconventional clathrate BaNi2P4, hosting Ba cations in oversized Ni8P16 cages, are investigated. A novel method of single-crystal growth was developed, yielding 2–3 mm sized crystals of BaNi2P4. We also developed a setup to accurately measure thermal conductivity and electrical resistivity of the synthesized single crystals in a wide temperature range avoiding crystal remounting. BaNi2P4 has a metallic temperature dependence of its electrical resistivity (decreasing with decreasing temperature) and manifests an unconventional T2 power law for 50 K < T < 300 K; below 50 K, the power-law exponent increases gradually such that below 10 K the power law is T5, a predicted but extremely rarely experimentally observed dependence for peculiar electron–phonon interactions. Electronic band structure calculations, consistent with measurements of de Haas–van Alphen oscillations, show large band dispersions with significant contributions of Ba orbitals to states near the Fermi level, which is atypical for clathrates. The thermal properties of BaNi2P4 were probed using a combination of variable-temperature single-crystal X-ray diffraction experiments, heat capacity measurements, first-principles phonon dispersion calculations, and inelastic neutron scattering measurements. BaNi2P4 exhibits significant hybridization of the Ba-guest and Ni–P-framework vibrational modes, which may be enhanced via the detected split of the Ba position, which results in strong Ba-framework interactions.},
doi = {10.1021/acs.chemmater.0c02758},
journal = {Chemistry of Materials},
number = 18,
volume = 32,
place = {United States},
year = {Wed Aug 19 00:00:00 EDT 2020},
month = {Wed Aug 19 00:00:00 EDT 2020}
}
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