The crystal structure of the chalcogenide compounds CuCo2InTe4 and CuNi2InTe4, two new members of the I-II2-III-VI4 family, were characterized by Rietveld refinement using X-ray powder diffraction data. Both materials crystallize in the tetragonal space group I4 2m (No. 121), Z = 2, with a stannite-type structure, with the binaries CoTe and NiTe as secondary phases.
Keywords
alloys; semiconductors; chemical synthesis; structural characterization; X-ray powder diffraction
| Molecular formula | CuCo2InTe4 | CoTe | |
|---|---|---|---|
| Molecular weight (g/mol) | 806.63 | 186.53 | |
| a (Å) | 6.1997(1) | 3.8939(1) | |
| c (Å) | 12.380(1) | 5.3728(2) | |
| V (Å3) | 475.84(4) | 70.55(1) | |
| System | tetragonal | hexagonal | |
| Space group | I-42m (No. 121) | P63/mmm (No. 194) | |
| Z | 2 | 2 | Rexp (%) = 6.7 |
| Dcalc (g/cm-3) | 5.63 | Rp (%) = 7.2 | |
| Weight fraction (%) | 65.2 | 34.6 | Rwp (%) = 9.5 |
| RB (%) | 8.5 | 7.9 | S = 1.4 |
| Molecular formula | CuNi2InTe4 | NiTe | |
|---|---|---|---|
| Molecular weight (g/mol) | 806.15 | 186.29 | |
| a (Å) | 6.1669(1) | 3.9411(2) | |
| c (Å) | 12.370(1) | 5.3177(3) | |
| V (Å3) | 470.44(4) | 71.53(1) | |
| System | tetragonal | hexagonal | |
| Space group | I-42m (No. 121) | P63/mmm (No. 194) | |
| Z | 2 | 2 | Rexp (%) = 6.5 |
| Dcalc (g/cm-3) | 5.69 | Rp (%) = 7.2 | |
| Weight fraction (%) | 58.3 | 41.7 | Rwp (%) = 9.6 |
| RB (%) | 8.7 | 8.0 | S = 1.5 |
| Atom | Ox. | Wyck. | x | y | z | Foc | B (Å2) |
|---|---|---|---|---|---|---|---|
| Cu | +1 | 2a | 0 | 0 | 0 | 1 | 0.31(5) |
| Co | +2 | 4d | 0 | ½ | ¼ | 1 | 0.31(5) |
| In | +3 | 2b | 0 | 0 | ½ | 1 | 0.31(5) |
| Te | -2 | 8i | 0.264(1) | 0.264(1) | 0.124(1) | 1 | 0.31(5) |
| Cu - Tei | 2.576(9) | Co - Te | 2.693(9) | In - Te | 2.777(9) | ||
| Te - Cu - Teii | 106.9(2) | x4 | Te - Co - Teiv | 109.6(2) | x4 | Tei - In - Teiv | 107.8(2) x4 |
| Te - Cu - Teiii | 110.6(2) | x2 | Te - Co - Tev | 109.2(2) | x2 | Teiv - In - Tevi | 112.7(2) x2 |
| Atom | Ox. | Wyck. | x | Y | z | Foc | B (Å2) |
|---|---|---|---|---|---|---|---|
| Cu | +1 | 2a | 0 | 0 | 0 | 1 | 0.23(5) |
| Ni | +2 | 4d | 0 | ½ | ¼ | 1 | 0.23(5) |
| In | +3 | 2b | 0 | 0 | ½ | 1 | 0.23(5) |
| Te | -2 | 8i | 0.264(1) | 0.264(1) | 0.125(1) | 1 | 0.23(5) |
| Cu - Tei | 2.574(9) | Ni - Te | 2.676(9) | In - Te | 2.773(9) | ||
| Te - Cu - Teii | 106.2(2) x4 | Te - Ni - Teiv | 109.5(2) x4 | Tei - In - Teiv | 108.1(2) x4 | ||
| Te - Cu - Teiii | 111.2(2) x2 | Te - Ni - Tev | 109.4(2) x2 | Teiv - In - Tevi | 112.2(2) x2 | ||
