Superconductivity in Y4RuGe8with a Vacancy-Ordered CeNiSi2-Type Superstructure

Jin Ke Bao; Huihuo Zheng; Jianguo Wen; Sitaram Ramakrishnan; Hao Zheng; Jidong Samuel Jiang; Daniel Bugaris; Gang Cao; Duck Young Chung; Sander Van Smaalen; Mercouri G. Kanatzidis

doi:10.1021/acs.chemmater.1c02488

Superconductivity in Y₄RuGe₈with a Vacancy-Ordered CeNiSi₂-Type Superstructure

Jin Ke Bao, Huihuo Zheng, Jianguo Wen, Sitaram Ramakrishnan, Hao Zheng, Jidong Samuel Jiang, Daniel Bugaris, Gang Cao, Duck Young Chung, Sander Van Smaalen, Mercouri G. Kanatzidis^*

^*Corresponding author for this work

Chemistry

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Abstract

We report a new compound, Y4RuGe8, with a transition metal vacancy-ordered CeNiSi2-type superstructure, which has a superconducting transition at 1.3 K. Y4RuGe8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y4RuGe8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y4RuGe8 crystals are always twinned, crystallizing in the space group P1¯ (no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)°, β = 88.491(1)°, and γ= 79.637(2)° this structure is a superstructure deriving from the higher symmetry CeNiSi2-type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi2 prototype into infinite cis-trans Ge chains in Y4RuGe8. The presence of bulk superconductivity in Y4RuGe8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K-2 mol-1) of the specific heat is greater than that (11 mJ K-2 mol-1) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y4RuGe8.

Original language	English (US)
Pages (from-to)	7839-7847
Number of pages	9
Journal	Chemistry of Materials
Volume	33
Issue number	19
DOIs	https://doi.org/10.1021/acs.chemmater.1c02488
State	Published - Oct 12 2021

Funding

Work at Argonne National Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science, Materials Sciences and Engineering Division. Use of the Center for Nanoscale Materials for EDS and TEM measurements, an Office of Science user facility, at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. We gratefully acknowledge the computing resources provided on Bebop, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. J.-K.B. acknowledges Alexander von Humboldt Foundation for the financial support in Germany. G.C. acknowledges NSF support via grant DMR 190388 for specific heat measurement.

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Materials Chemistry

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10.1021/acs.chemmater.1c02488

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@article{184c642f21b54681b16d481beba859fd,

title = "Superconductivity in Y4RuGe8with a Vacancy-Ordered CeNiSi2-Type Superstructure",

abstract = "We report a new compound, Y4RuGe8, with a transition metal vacancy-ordered CeNiSi2-type superstructure, which has a superconducting transition at 1.3 K. Y4RuGe8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y4RuGe8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y4RuGe8 crystals are always twinned, crystallizing in the space group P1¯ (no. 2) with the lattice parameters a = 5.7680(1) {\AA}, b = 8.2042(2) {\AA}, c = 11.5093(3) {\AA}, α = 79.696(1)°, β = 88.491(1)°, and γ= 79.637(2)° this structure is a superstructure deriving from the higher symmetry CeNiSi2-type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi2 prototype into infinite cis-trans Ge chains in Y4RuGe8. The presence of bulk superconductivity in Y4RuGe8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K-2 mol-1) of the specific heat is greater than that (11 mJ K-2 mol-1) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y4RuGe8.",

author = "Bao, \{Jin Ke\} and Huihuo Zheng and Jianguo Wen and Sitaram Ramakrishnan and Hao Zheng and Jiang, \{Jidong Samuel\} and Daniel Bugaris and Gang Cao and Chung, \{Duck Young\} and \{Van Smaalen\}, Sander and Kanatzidis, \{Mercouri G.\}",

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T1 - Superconductivity in Y4RuGe8with a Vacancy-Ordered CeNiSi2-Type Superstructure

AU - Bao, Jin Ke

AU - Zheng, Huihuo

AU - Wen, Jianguo

AU - Ramakrishnan, Sitaram

AU - Zheng, Hao

AU - Jiang, Jidong Samuel

AU - Bugaris, Daniel

AU - Cao, Gang

AU - Chung, Duck Young

AU - Van Smaalen, Sander

AU - Kanatzidis, Mercouri G.

PY - 2021/10/12

Y1 - 2021/10/12

N2 - We report a new compound, Y4RuGe8, with a transition metal vacancy-ordered CeNiSi2-type superstructure, which has a superconducting transition at 1.3 K. Y4RuGe8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y4RuGe8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y4RuGe8 crystals are always twinned, crystallizing in the space group P1¯ (no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)°, β = 88.491(1)°, and γ= 79.637(2)° this structure is a superstructure deriving from the higher symmetry CeNiSi2-type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi2 prototype into infinite cis-trans Ge chains in Y4RuGe8. The presence of bulk superconductivity in Y4RuGe8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K-2 mol-1) of the specific heat is greater than that (11 mJ K-2 mol-1) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y4RuGe8.

AB - We report a new compound, Y4RuGe8, with a transition metal vacancy-ordered CeNiSi2-type superstructure, which has a superconducting transition at 1.3 K. Y4RuGe8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y4RuGe8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y4RuGe8 crystals are always twinned, crystallizing in the space group P1¯ (no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)°, β = 88.491(1)°, and γ= 79.637(2)° this structure is a superstructure deriving from the higher symmetry CeNiSi2-type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi2 prototype into infinite cis-trans Ge chains in Y4RuGe8. The presence of bulk superconductivity in Y4RuGe8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K-2 mol-1) of the specific heat is greater than that (11 mJ K-2 mol-1) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y4RuGe8.

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U2 - 10.1021/acs.chemmater.1c02488

DO - 10.1021/acs.chemmater.1c02488

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Superconductivity in Y₄RuGe₈with a Vacancy-Ordered CeNiSi₂-Type Superstructure

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CSD 2097272: Experimental Crystal Structure Determination

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Superconductivity in Y4RuGe8with a Vacancy-Ordered CeNiSi2-Type Superstructure

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CSD 2097272: Experimental Crystal Structure Determination

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Superconductivity in Y₄RuGe₈with a Vacancy-Ordered CeNiSi₂-Type Superstructure