DOI: 10.5061/dryad.x3ffbg7ts
title: Data from: β-Phase Yb5Sb3Hx: Magnetic and thermoelectric properties traversing from an electride to a semiconductor

description: An electride is a compound that contains a localized electron in an empty
 crystallographic site. This class of materials has a wide range of
 applications, including superconductivity, batteries, photonics, and
 catalysis. Both polymorphs of Yb5Sb3 (the orthorhombic Ca5Sb3F structure
 type (β phase) and hexagonal Mn5Si3 structure type (α phase)) are known to
 be electrides with electrons localized in 0D tetrahedral cavities and 1D
 octahedral chains, respectively. In the case of the orthorhombic β phase,
 an interstitial H can occupy the 0D tetrahedral cavity, accepting the
 anionic electron that would otherwise occupy the site, providing the
 formula of Yb5Sb3Hx. DFT computations show that the hexagonal structure is
 energetically favored without hydrogen and that the orthorhombic structure
 is more stable with hydrogen. Polycrystalline samples of orthorhombic β
 phase Yb5Sb3Hx (x = 0.25, 0.50, 0.75, 1.0) were synthesized, and both PXRD
 lattice parameters and 1H MAS NMR were used to characterize H composition.
 Magnetic and electronic transport properties were measured to
 characterize the transition from the electride (semimetal) to the
 semiconductor. Magnetic susceptibility measurements indicate a magnetic
 moment that can be interpreted as resulting from either the localized
 antiferromagnetically coupled electride or the presence of a small amount
 of Yb3+. At lower H content (x = 0.25, 0.50), a low charge carrier
 mobility consistent with localized electride states is observed. In
 contrast, at higher H content (x = 0.75, 1.0), a high charge carrier
 mobility is consistent with free electrons in a semiconductor. All
 compositions show low thermal conductivity, suggesting a potentially
 promising thermoelectric material if charge carrier concentration can be
 fine-tuned. This work provides an understanding of the structure and
 electronic properties of the electride and semiconductor, Yb5Sb3Hx, and
 opens the door to the interstitial design of electrides to tune
 thermoelectric properties.
description: After sintering, the pellets,
 Yb<sub>5</sub>Sb<sub>3</sub>H<sub><em>x</em></sub>, were polished with sandpaper and isopropanol to remove any surface oxide and transferred into a glovebox to be ground in an agate mortar and pestle and sieved for PXRD. The samples were removed from the glovebox and loaded onto a zero background X-ray plate via solvent smear (ethanol) for data collection in a Bruker D8 Eco Advance diffractometer with Cu Kα radiation operating at 40 kV and 25 mA. Diffraction data were collected from 2θ range 15−70° with a 0.015 step size and 1 s scan rate per step. Rietveld refinement employing the crystallographic information file (CIF) for β-Yb<sub>5</sub>Sb<sub>3</sub> was carried out using Topas5 software to refine lattice parameters and determine the phase purity of the samples. H position or occupancy was not refined.
description: # Data from: β-Phase Yb5Sb3Hx: Magnetic and thermoelectric properties
 traversing from an electride to a semiconductor
 [https://doi.org/10.5061/dryad.x3ffbg7ts](https://doi.org/10.5061/dryad.x3ffbg7ts) ## Description of the data and file structure Data collection on a Bruker D8 Eco Advance diffractometer with Cu Kα radiation operating at 40 kV and 25 mA. Diffraction data were collected from 2θ range 15−70° with a 0.015 step size and 1 s scan rate per step for samples of Yb5Sb3H1.0 and Yb5Sb3H0.25. Diffraction data were collected from 2θ range 15−65° with a 0.015 step size and 1 s scan rate per step for samples of Yb5Sb3H0.75 and Yb5Sb3H0.5. The compositions, x, for Yb5Sb3Hx are nominal and taken from the reaction coefficients. ### Files and variables #### Dryad\_PXRD\_data.zip with the files: Yb5Sb3H1.0_PXRD*.*xlsx, Yb5Sb3H0.5_PXRD.xlsx, Yb5Sb3H0.25_PXRD.xlsx, Yb5Sb3H0.75_PXRD.xlsx **Description:** Files labeled according to the compositions, so Yb5Sb3H1.0_PXRD.xlsx indicates x = 1.0. Each *.xlsx file has the laboratory notebook sample number and identifying compositions (Yb5Sb3Hx) on line 1, where x corresponds to 1, 0.75, 0.5, 0.25; line 2 headers: 2-theta (degree) and intensity (arbitrary units). ##### Variables * x is provided in the title of each data set.