DOI: 10.5061/dryad.9w0vt4brw
title: Data from: Advancing the Ca14AlSb11 structure type: Synthesis and characterization of Yb14CdSb11 for thermoelectric applications

description: The ternary phase Yb14CdSb11 has been synthesized using both flux
 and polycrystalline methods. The crystal structure was determined via
 single-crystal X-ray diffraction, revealing that it crystallizes in the
 Ca14AlSb11 structure type (I41/acd space group with unit cell parameters
 of a = 16.5962(2) Å and c = 22.1346(5) Å, 90 K, Z = 8, R1 = 2.65 %: wR2 =
 4.58 %. The polycrystalline form of the compound was synthesized from a
 stoichiometric reaction of Yb4Sb3, CdSb, Yb, and Sb. The elemental
 composition was confirmed using scanning electron microscopy and
 energy-dispersive spectroscopy (SEM-EDS), and phase purity was verified by
 powder X-ray diffraction (PXRD). Thermoelectric measurements, including
 resistivity, Seebeck coefficient, thermal conductivity, Hall carrier
 concentration, and Hall mobility, were conducted from 300 to 1273 K.
 Yb14CdSb11 exhibited a peak zT = 0.80 at 1150 K. Carrier concentration and
 Hall mobility ranged from to  holescm^-3^ and from 1019
 cm²V-¹s-^¹, respectively. This carrier concentration is lower than that
 reported for the Zn or Mn analogs, leading to a lower thermoelectric
 figure of merit at high temperatures. However, with appropriate doping, it
 is expected that this phase should also be a promising p-type candidate
 for high-temperature energy conversion applications.
description: # Data from: Advancing the Ca14AlSb11 structure type: Synthesis and
 characterization of Yb14CdSb11 for thermoelectric applications ##
 Description of the data and file structure ### Files and variables ####
 File: Dryad_PXRD_data.zip **Description:**  Heat capacity, powder x-ray
 diffraction data for CdSb, Yb4Sb3, and Yb14CdSb11, carrier concentration,
 mobility, electrical resistivity, Seebeck coefficients, thermal
 conductivity, and zT for Yb14CdSb11. The zip file entitled
 Yb14CdSb11_All_Data.zip includes data files with Heat Capacity ("Heat
 capacity_YbCdSb.dat"), Powder X-ray Diffraction data of the binary
 precursors ("PXRD CdSb.txt", "PXRD Yb4Sb3.txt", and
 "PXRD_Yb14CdSb11.txt", and Thermoelectric transport data. **Heat
 Capacity** Heat capacity measurements of a single crystal were done in a
 Quantum Design PPMS from 2 K to 300 K. **Powder X-ray Diffraction (PXRD)**
 PXRD data were collected on each sample using a Bruker zero background
 holder on a Bruker D8 Eco Advanced employing Cu K∝ radiation (λ = 1.54 Å)
 with a Ni filter to remove Cu Kβ. **Seebeck Coefficient and Electrical
 Resistivity** Seebeck, resistivity, and Hall data were collected as a
 function of temperature under high vacuum at the Jet Propulsion Laboratory
 (JPL). Resistivity and Hall Van der Pauw measurements were performed with
 a current of 100 mA and a 0.8 T magnet. Seebeck coefficient was measured
 using a custom two-probe instrument under a high vacuum.
 Temperature-dependent Seebeck coefficients, electrical resistivity, and
 thermal conductivity were fit to six-order polynomials to calculate* zT*
 values. T (K):** **Temperature in Kelvin; r-fit (mΩ·cm): electrical
 resistivity; S-fit (µV/K): Seebeck coefficient; L- Lorenz number; K-fit:
 total thermal conductivity; K_e: electronic thermal conductivity; K_L:
 lattice (phonon) thermal conductivity; PF: power factor; ZT
 (dimensionless): thermoelectric figure of merit. **Thermal Conductivity**
 Thermal diffusivity was measured on densified pellets using laser flash
 analysis on a Netzsch LFA 475 Microflash under Ar(g) flow. The fully
 densified pellet was sliced into a thin disk (&lt;1.5 mm) and polished
 until flat with parallel sides. The density of this disk was measured
 using Archimedes' method with toluene as the liquid. The heat
 capacity of Yb14CdSb11 was estimated using an adjusted heat capacity, Cp,
 based on the experimental heat capacity for Yb14MnSb11 and adjusting for
 the molecular weight of the Yb14CdSb11 analog: Where MM is the molar mass
 of the respective compounds. This adjusted heat capacity was employed to
 give the total thermal conductivity according to the equation: κ = D × Cp
 × *d* (D = measured diffusivity; Cp = heat capacity adjusted; *d* = the
 temperature-adjusted density).  The coefficient of thermal expansion (CTE)
 measured for Yb14MnSb11 was also employed. This procedure is consistent
 with past practice for compounds with the Yb14MSb11, compared to
 previously published work.