Evidence of a new ordered vacancy crystal structure in the compound Cu3In7Te12

Abstract

The crystal structure of the ordered vacancy compound (OVC) Cu 3 In 7 Te 12 is analyzed using powder X-ray diffraction data. It is found that this OVC crystallizes with a chalcopyrite-related structure, in the tetragonal space group P 4 2c (Nº 112), with unit cell parameters and volume a = 6.1720(2) Å, c = 12.3597(8) Å, and V = 470.83(4) Å 3. The Rietveld refinement of 28 instrumental and structural parameters led to R p = 9.27 %, R wp = 10.30 %, R exp = 6.95% and S = 1.48, for 4501 step intensities and 130 independent reflections, respectively. This compound is isostructural with Cu 3 In 7 Se 12 , and has a defect adamantane structure.

Crystal structure and powder X-ray diffraction data of the super-paramagnetic compound CuFeInTe3

“…The quaternary compound CuFeInTe 3 has a normal adamantane-structure and can be described as a derivative of the sphalerite structure [27]. The main features in the [36] and Cu 3 In 5 Te 9 [37].…”

Native Defect Engineering in CuInTe2

“…We acknowledge that several phases are missing in our calculations, as their structures have not yet been characterized. Some examples are In 3 Te 5 , CuIn 3 Te 5 , Cu 2 In 4 Te 7 , and Cu 3 In 7 Te 12 . ,,, We may then expect some level of inaccuracy at the phase boundaries calculated here, with a direct impact on our predicted carrier concentrations. Additional sources of inaccuracy can arise depending on the method used to compute formation enthalpies of the main compound and competing phases (Supporting Information Figure S2).…”