Author Affiliations
1State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China2University of Chinese Academy of Sciences, Beijing 100049, China3State Key Laboratory of Rare Earth Materials Chemistry and Applications and Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, Chinashow less
1. Crystal structure of Pd0.17NbSe2 along (a) the bc-plane and (b) the ab-plane, (c) [NbSe6] triangular prism in Pd0.17NbSe2, (d) [PdSe6] octahedron in Pd0.17NbSe2
2. (a) SEM images of Pd0.17NbSe2 and the corresponding elemental mapping analysis, and (b) HRTEM image of Pd0.17NbSe2 along [101¯] zone axis with inset showing the corresponding SAED pattern
3. XPS results of Pd0.17NbSe2 and NbSe2(a) Survey spectra, (b) Pd 3d spectrum of Pd0.17NbSe2, (c) Se 3d spectrum, and (d) Nb 3d spectrum
4. (a) Powder XRD patterns of PdxNbSe2 (x=0, 0.05, 0.10, 0.15, 0.17), (b) composition dependence of the lattice parameters a and c for PdxNbSe2 (0≤x≤0.17)
5. (a) TG and (b) DTA curves of Pd0.17NbSe2 (blue) and NbSe2 (red)
6. (a) Temperature dependence of the RRR (ρ/ρ300 K) for PdxNbSe2 (0≤x≤0.17) with inset showing enlarged temperature regionof the superconducting transition, (b) composition dependence of TC
S1. Temperature dependence of the resistivity for PdxNbSe2 (0≤x≤0.17)
| Atom | Wyck. Site | x | y | z | Uiso* or Ueq/nm2 | Occ. |
|---|
| Nb | 2b | 0 | 1 | 1/4 | 0.000075(2) | 1 | | Se | 4f | 1/3 | 2/3 | 0.38104(5) | 0.0000736(17) | 1 | | Pd | 2a | 0 | 1 | 1/2 | 0.000059(11) | 0.171(3) |
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Table 1. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters of Pd0.17NbSe2
| Chemical formula | Pd0.17NbSe2 |
|---|
| Mr/(g∙mol-1) | 269.03 | | Crystal system | Hexagonal, P63/mmc | | a, c/nm | 0.34611(2), 1.27004(11) | | V/nm3 | 0.13176(2) | | Z | 2 | | Radiation type | Mo Kα, λ=0.071073 nm | | Crystal color | Black | | ρc/(g∙cm-3) | 6.781 | | µ/mm-1 | 32.93 | | Crystal size/mm3 | 0.01×0.01×0.003 | | Diffractometer | Bruker D8 QUEST | | Tmin, Tmax | 0.494, 0.746 | | No. of measured, independent and observed [I > 2σ(I)] reflections | 1480, 121, 103 | | Rint | 0.053 | | (sinθ/λ)max/nm-1 | 7.55 | | R1, wR2, Sa | 0.019, 0.035, 1.14 | | No. of reflections | 121 | | No. of parameters | 9 |
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Table 1. Crystal data and structure refinement of Pd0.17NbSe2
| U11/nm2 | U22/nm2 | U33/nm2 | U12/nm2 | U13/nm2 | U23 |
|---|
| Nb | 0.000074(3) | 0.000074(3) | 0.000075(4) | 0.0000372(13) | 0 | 0 | | S | 0.000064(2) | 0.000064(2) | 0.000094(3) | 0.0000318(10) | 0 | 0 | | Pd | 0.000062(13) | 0.000062(13) | 0.000052(19) | 0.000031(7) | 0 | 0 |
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Table 2. Atomic displacement parameters of Pd0.17NbSe2
| Bond | Distance/nm | Bond | Distance/nm |
|---|
| Nb1—Se2i | 0.26006(4) | Se2—Pd3viii | 0.25051(4) | | Nb1—Se2ii | 0.26006(4) | Se2—Nb1viii | 0.26006(4) | | Nb1—Se2iii | 0.26006(4) | Se2—Nb1vii | 0.26006(4) | | Nb1—Se2iv | 0.26006(4) | Pd3—Se2ix | 0.25051(4) | | Nb1—Se2 | 0.26006(4) | Pd3—Se2iv | 0.25051(4) | | Nb1—Se2v | 0.26006(4) | Pd3—Se2x | 0.25051(4) | | Nb1—Pd3vi | 0.31751(3) | Pd3—Se2i | 0.25051(4) | | Nb1—Pd3 | 0.31751(3) | Pd3—Se2xi | 0.25051(4) | | Se2—Pd3vii | 0.25051(4) | Pd3—Nb1xi | 0.31751(3) | | Se2—Pd3 | 0.25051(4) | | | | Bond | Angle/(°) | Bond | Angle/(°) | | Se2i—Nb1—Se2ii | 134.813 (8) | Pd3viii—Se2—Nb1 | 133.822 (3) | | Se2i—Nb1—Se2iii | 79.58 (2) | Nb1viii—Se2—Nb1 | 83.434 (16) | | Se2ii—Nb1—Se2iii | 83.434 (16) | Pd3vii—Se2—Nb1vii | 76.881 (6) | | Se2i—Nb1—Se2iv | 83.434 (16) | Pd3—Se2—Nb1vii | 133.822 (3) | | Se2ii—Nb1—Se2iv | 79.58 (2) | Pd3viii—Se2—Nb1vii | 133.822 (3) | | Se2iii—Nb1—Se2iv | 134.813 (7) | Nb1viii—Se2—Nb1vii | 83.434 (16) | | Se2i—Nb1—Se2 | 83.433 (16) | Nb1—Se2—Nb1vii | 83.434 (16) | | Se2ii—Nb1—Se2 | 134.812 (7) | Se2—Pd3—Se2ix | 92.612 (17) | | Se2iii—Nb1—Se2 | 134.812 (8) | Se2—Pd3—Se2iv | 87.388 (17) | | Se2iv—Nb1—Se2 | 83.433 (16) | Se2ix—Pd3—Se2iv | 180.0 | | Se2i—Nb1—Se2v | 134.812 (8) | Se2—Pd3—Se2x | 92.612 (17) | | Se2ii—Nb1—Se2v | 83.434 (16) | Se2ix—Pd3—Se2x | 87.388 (17) | | Se2iii—Nb1—Se2v | 83.434 (16) | Se2iv—Pd3—Se2x | 92.612 (17) | | Bond | Angle/(°) | Bond | Angle/(°) | | Se2iv—Nb1—Se2v | 134.812 (8) | Se2—Pd3—Se2i | 87.388 (17) | | Se2—Nb1—Se2v | 79.58 (2) | Se2ix—Pd3—Se2i | 92.612 (17) | | Se2i—Nb1—Pd3vi | 129.790 (11) | Se2iv—Pd3—Se2i | 87.388 (17) | | Se2ii—Nb1—Pd3vi | 50.210 (11) | Se2x—Pd3—Se2i | 180.0 | | Se2iii—Nb1—Pd3vi | 50.210 (11) | Se2—Pd3—Se2xi | 180.0 | | Se2iv—Nb1—Pd3vi | 129.790 (11) | Se2ix—Pd3—Se2xi | 87.388 (17) | | Se2—Nb1—Pd3vi | 129.790 (11) | Se2iv—Pd3—Se2xi | 92.612 (17) | | Se2v—Nb1—Pd3vi | 50.210 (11) | Se2x—Pd3—Se2xi | 87.388 (17) | | Se2i—Nb1—Pd3 | 50.210 (11) | Se2i—Pd3—Se2xi | 92.612 (17) | | Se2ii—Nb1—Pd3 | 129.790 (11) | Se2—Pd3—Nb1 | 52.909 (12) | | Se2iii—Nb1—Pd3 | 129.790 (11) | Se2ix—Pd3—Nb1 | 127.092 (12) | | Se2iv—Nb1—Pd3 | 50.210 (11) | Se2iv—Pd3—Nb1 | 52.908 (12) | | Se2—Nb1—Pd3 | 50.210 (11) | Se2x—Pd3—Nb1 | 127.092 (12) | | Se2v—Nb1—Pd3 | 129.790 (11) | Se2i—Pd3—Nb1 | 52.908 (12) | | Pd3vi—Nb1—Pd3 | 180.0 | Se2xi—Pd3—Nb1 | 127.091 (12) | | Pd3vii—Se2—Pd3 | 87.388 (17) | Se2—Pd3—Nb1xi | 127.091 (12) | | Pd3vii—Se2—Pd3viii | 87.388 (17) | Se2ix—Pd3—Nb1xi | 52.908 (12) | | Pd3—Se2—Pd3viii | 87.388 (17) | Se2iv—Pd3—Nb1xi | 127.092 (12) | | Pd3vii—Se2—Nb1viii | 133.822 (2) | Se2x—Pd3—Nb1xi | 52.908 (12) | | Pd3—Se2—Nb1viii | 133.822 (3) | Se2i—Pd3—Nb1xi | 127.092 (12) | | Pd3viii—Se2—Nb1viii | 76.881 (6) | Se2xi—Pd3—Nb1xi | 52.909 (12) | | Pd3vii—Se2—Nb1 | 133.822 (2) | Nb1—Pd3—Nb1xi | 180.0 | | Pd3—Se2—Nb1 | 76.881 (6) | | |
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Table 3. Geometric parameters for Pd0.17NbSe2
![Crystal structure of Pd0.17NbSe2 along (a) the bc-plane and (b) the ab-plane, (c) [NbSe6] triangular prism in Pd0.17NbSe2, (d) [PdSe6] octahedron in Pd0.17NbSe2](/richHtml/jim/2020/35/4/505/img_1.png)
![(a) SEM images of Pd0.17NbSe2 and the corresponding elemental mapping analysis, and (b) HRTEM image of Pd0.17NbSe2 along [101¯] zone axis with inset showing the corresponding SAED pattern](/richHtml/jim/2020/35/4/505/img_2.png)
