β-Phase Yb5Sb3Hx: Magnetic and thermoelectric properties traversing from an electride to a semiconductor

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 ..., After sintering, the pellets, Yb5Sb3Hx, 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-Yb5Sb3 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., , # 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 =...,