The thermal stability of the layered modification of the Cu0.5ZrTe2 polycrystalline intercalation compound, synthesized at room temperature, has been studied in the temperature range 25–900 °C. A change in the occupation of the octahedral and tetrahedral coordinated sites in the interlayer space of the zirconium ditelluride was observed using in-situ time-resolved synchrotron X-ray powder diffraction experiments. The formation of the rhombohedral CuZr2Te4 phase, which is stable in the temperature range 300–700 °C, has been observed. The copper intercalation at room temperature leads to the formation of a phase in which the Cu atoms occupy only octahedral sites in the interlayer space. At temperatures above the decay temperature of the rhombohedral CuZr2Te4, a layered phase with Cu atoms uniformly distributed between octahedral and tetrahedral sites in the interlayer space is stable. The changes in the crystal structure independent of temperature are in agreement with the previously proposed model, according to which the stability of the layered or the rhombohedral phase is determined by the entropy factor associated with the distribution of the intercalated atoms between the octahedral and tetrahedral sites in the interlayer space.
Supporting information
CCDC references: 1854888; 1854887; 1854886; 1854885
(SINCU05ZRTE2_phase_1)
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Crystal data top
Cu2.47Te8Zr4 | c = 13.2455 (8) Å |
Mr = 771.43 | β = 89.969 (14)° |
Monoclinic, I2/m | V = 357.59 (9) Å3 |
Hall symbol: -I 2y | Z = 2 |
a = 6.8317 (15) Å | Cu Kα radiation |
b = 3.9517 (3) Å | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Zr2 | −0.02546 | 0.0 | 0.25138 | 0.05587 | |
Te3 | 0.1872 | 0.5 | 0.88172 | 0.03302 | |
Te4 | 0.3222 | 0.0 | 0.11922 | −0.00557 | |
CU5 | 0.0 | 0.0 | 0.5 | 0.57145* | |
CU7 | 0.0 | 0.0 | 0.0 | 0.07773* | 0.23674 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zr2 | 0.25757 | −0.08361 | −0.0063 | 0.0 | −0.05163 | 0.0 |
Te3 | 0.11932 | −0.08039 | 0.06024 | 0.0 | −0.11154 | 0.0 |
Te4 | 0.01293 | −0.04553 | 0.01596 | 0.0 | −0.07089 | 0.0 |
Geometric parameters (Å, º) top
Zr2—Te3i | 2.8697 (2) | Te4—CU5x | 2.8055 (2) |
Zr2—Te3ii | 2.8697 (2) | Te4—CU5xi | 2.8055 (2) |
Zr2—Te3iii | 2.6135 (5) | Te4—CU7 | 2.7097 (5) |
Zr2—Te4 | 2.9498 (5) | CU5—Te3iii | 2.6504 (5) |
Zr2—Te4iv | 2.9619 (3) | CU5—Te3xii | 2.6504 (5) |
Zr2—Te4v | 2.9619 (3) | CU5—Te4xiii | 2.8055 (2) |
Te3—Zr2ii | 2.8697 (2) | CU5—Te4xiv | 2.8055 (2) |
Te3—Zr2vi | 2.8697 (2) | CU5—Te4iv | 2.8055 (2) |
Te3—Zr2vii | 2.6135 (5) | CU5—Te4v | 2.8055 (2) |
Te3—CU5vii | 2.6504 (5) | CU7—Te3xv | 2.8270 (2) |
Te3—CU7viii | 2.8270 (2) | CU7—Te3xvi | 2.8270 (2) |
Te3—CU7ix | 2.8270 (2) | CU7—Te3i | 2.8270 (2) |
Te4—Zr2 | 2.9498 (5) | CU7—Te3ii | 2.8270 (2) |
Te4—Zr2iv | 2.9619 (3) | CU7—Te4 | 2.7097 (5) |
Te4—Zr2v | 2.9619 (3) | CU7—Te4xvii | 2.7097 (5) |
| | | |
Te3i—Zr2—Te3ii | 87.028 (9) | Zr2iv—Te4—CU7 | 135.930 (5) |
Te3i—Zr2—Te3iii | 96.691 (9) | Zr2v—Te4—CU5x | 126.340 (11) |
Te3i—Zr2—Te4 | 86.881 (10) | Zr2v—Te4—CU5xi | 69.692 (5) |
Te3i—Zr2—Te4iv | 94.416 (9) | Zr2v—Te4—CU7 | 135.930 (5) |
Te3i—Zr2—Te4v | 174.6393 (11) | CU5x—Te4—CU5xi | 89.543 (9) |
Te3ii—Zr2—Te3iii | 96.691 (9) | CU5x—Te4—CU7 | 91.352 (10) |
Te3ii—Zr2—Te4 | 86.881 (10) | CU5xi—Te4—CU7 | 91.352 (10) |
Te3ii—Zr2—Te4iv | 174.6393 (11) | Te3iii—CU5—Te3xii | 180.0 |
Te3ii—Zr2—Te4v | 94.416 (9) | Te3iii—CU5—Te4xiii | 89.068 (10) |
Te3iii—Zr2—Te4 | 175.0574 (12) | Te3iii—CU5—Te4xiv | 89.068 (10) |
Te3iii—Zr2—Te4iv | 88.276 (10) | Te3iii—CU5—Te4iv | 90.932 (10) |
Te3iii—Zr2—Te4v | 88.276 (10) | Te3iii—CU5—Te4v | 90.932 (10) |
Te4—Zr2—Te4iv | 88.042 (10) | Te3xii—CU5—Te4xiii | 90.932 (10) |
Te4—Zr2—Te4v | 88.042 (10) | Te3xii—CU5—Te4xiv | 90.932 (10) |
Te4iv—Zr2—Te4v | 83.686 (9) | Te3xii—CU5—Te4iv | 89.068 (10) |
Zr2ii—Te3—Zr2vi | 87.028 (9) | Te3xii—CU5—Te4v | 89.068 (10) |
Zr2ii—Te3—Zr2vii | 83.309 (9) | Te4xiii—CU5—Te4xiv | 89.543 (9) |
Zr2ii—Te3—CU5vii | 132.375 (5) | Te4xiii—CU5—Te4iv | 90.457 (9) |
Zr2ii—Te3—CU7viii | 71.640 (5) | Te4xiii—CU5—Te4v | 180.0 |
Zr2ii—Te3—CU7ix | 130.352 (10) | Te4xiv—CU5—Te4iv | 180.0 |
Zr2vi—Te3—Zr2vii | 83.309 (9) | Te4xiv—CU5—Te4v | 90.457 (9) |
Zr2vi—Te3—CU5vii | 132.375 (5) | Te4iv—CU5—Te4v | 89.543 (9) |
Zr2vi—Te3—CU7viii | 130.352 (10) | Te3xv—CU7—Te3xvi | 88.681 (10) |
Zr2vi—Te3—CU7ix | 71.640 (5) | Te3xv—CU7—Te3i | 91.319 (10) |
Zr2vii—Te3—CU5vii | 77.580 (13) | Te3xv—CU7—Te3ii | 180.0 |
Zr2vii—Te3—CU7viii | 134.869 (5) | Te3xv—CU7—Te4 | 87.453 (10) |
Zr2vii—Te3—CU7ix | 134.869 (5) | Te3xv—CU7—Te4xvii | 92.547 (10) |
CU5vii—Te3—CU7viii | 92.124 (10) | Te3xvi—CU7—Te3i | 180.0 |
CU5vii—Te3—CU7ix | 92.124 (10) | Te3xvi—CU7—Te3ii | 91.319 (10) |
CU7viii—Te3—CU7ix | 88.681 (10) | Te3xvi—CU7—Te4 | 87.453 (10) |
Zr2—Te4—Zr2iv | 91.958 (10) | Te3xvi—CU7—Te4xvii | 92.547 (10) |
Zr2—Te4—Zr2v | 91.958 (10) | Te3i—CU7—Te3ii | 88.681 (10) |
Zr2—Te4—CU5x | 133.020 (5) | Te3i—CU7—Te4 | 92.547 (10) |
Zr2—Te4—CU5xi | 133.020 (5) | Te3i—CU7—Te4xvii | 87.453 (10) |
Zr2—Te4—CU7 | 72.046 (13) | Te3ii—CU7—Te4 | 92.547 (10) |
Zr2iv—Te4—Zr2v | 83.686 (9) | Te3ii—CU7—Te4xvii | 87.453 (10) |
Zr2iv—Te4—CU5x | 69.692 (5) | Te4—CU7—Te4xvii | 180.0 |
Zr2iv—Te4—CU5xi | 126.340 (11) | | |
Symmetry codes: (i) −x, y−1, −z+1; (ii) −x, y, −z+1; (iii) x−1/2, y−1/2, z−1/2; (iv) −x+1/2, y−1/2, −z+1/2; (v) −x+1/2, y+1/2, −z+1/2; (vi) −x, y+1, −z+1; (vii) x+1/2, y+1/2, z+1/2; (viii) x, y, z+1; (ix) x, y+1, z+1; (x) x+1/2, y−1/2, z−1/2; (xi) x+1/2, y+1/2, z−1/2; (xii) −x+1/2, y−1/2, −z+3/2; (xiii) x−1/2, y−1/2, z+1/2; (xiv) x−1/2, y+1/2, z+1/2; (xv) x, y−1, z−1; (xvi) x, y, z−1; (xvii) −x, y, −z. |
(SINCU05ZRTE2_phase_2)
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Crystal data top
Cu | a = 3.594 (3) Å |
Mr = 63.55 | V = 46.43 (12) Å3 |
Cubic, Fm3m | Z = 4 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
CU1 | 0.0 | 0.0 | 0.0 | 0.025* | |
Geometric parameters (Å, º) top
CU1—CU1i | 2.5415 (16) | CU1—CU1vii | 2.5415 (16) |
CU1—CU1ii | 2.5415 (16) | CU1—CU1viii | 2.5415 (16) |
CU1—CU1iii | 2.5415 (16) | CU1—CU1ix | 2.542 (2) |
CU1—CU1iv | 2.5415 (16) | CU1—CU1x | 2.542 (2) |
CU1—CU1v | 2.5415 (16) | CU1—CU1xi | 2.542 (2) |
CU1—CU1vi | 2.5415 (16) | CU1—CU1xii | 2.542 (2) |
| | | |
CU1i—CU1—CU1ii | 90.00 (7) | CU1iv—CU1—CU1viii | 60.00 (4) |
CU1i—CU1—CU1iii | 90.00 (7) | CU1iv—CU1—CU1ix | 120.00 (2) |
CU1i—CU1—CU1iv | 180.0 | CU1iv—CU1—CU1x | 60.00 (2) |
CU1i—CU1—CU1v | 60.00 (4) | CU1iv—CU1—CU1xi | 120.00 (2) |
CU1i—CU1—CU1vi | 120.00 (4) | CU1iv—CU1—CU1xii | 60.00 (2) |
CU1i—CU1—CU1vii | 60.00 (4) | CU1v—CU1—CU1vi | 90.00 (7) |
CU1i—CU1—CU1viii | 120.00 (4) | CU1v—CU1—CU1vii | 90.00 (7) |
CU1i—CU1—CU1ix | 60.00 (2) | CU1v—CU1—CU1viii | 180.0 |
CU1i—CU1—CU1x | 120.00 (2) | CU1v—CU1—CU1ix | 60.00 (2) |
CU1i—CU1—CU1xi | 60.00 (2) | CU1v—CU1—CU1x | 60.00 (2) |
CU1i—CU1—CU1xii | 120.00 (2) | CU1v—CU1—CU1xi | 120.00 (2) |
CU1ii—CU1—CU1iii | 180.0 | CU1v—CU1—CU1xii | 120.00 (2) |
CU1ii—CU1—CU1iv | 90.00 (7) | CU1vi—CU1—CU1vii | 180.0 |
CU1ii—CU1—CU1v | 120.00 (4) | CU1vi—CU1—CU1viii | 90.00 (7) |
CU1ii—CU1—CU1vi | 60.00 (4) | CU1vi—CU1—CU1ix | 60.00 (2) |
CU1ii—CU1—CU1vii | 120.00 (4) | CU1vi—CU1—CU1x | 60.00 (2) |
CU1ii—CU1—CU1viii | 60.00 (4) | CU1vi—CU1—CU1xi | 120.00 (2) |
CU1ii—CU1—CU1ix | 60.00 (2) | CU1vi—CU1—CU1xii | 120.00 (2) |
CU1ii—CU1—CU1x | 120.00 (2) | CU1vii—CU1—CU1viii | 90.00 (7) |
CU1ii—CU1—CU1xi | 60.00 (2) | CU1vii—CU1—CU1ix | 120.00 (2) |
CU1ii—CU1—CU1xii | 120.00 (2) | CU1vii—CU1—CU1x | 120.00 (2) |
CU1iii—CU1—CU1iv | 90.00 (7) | CU1vii—CU1—CU1xi | 60.00 (2) |
CU1iii—CU1—CU1v | 60.00 (4) | CU1vii—CU1—CU1xii | 60.00 (2) |
CU1iii—CU1—CU1vi | 120.00 (4) | CU1viii—CU1—CU1ix | 120.00 (2) |
CU1iii—CU1—CU1vii | 60.00 (4) | CU1viii—CU1—CU1x | 120.00 (2) |
CU1iii—CU1—CU1viii | 120.00 (4) | CU1viii—CU1—CU1xi | 60.00 (2) |
CU1iii—CU1—CU1ix | 120.00 (2) | CU1viii—CU1—CU1xii | 60.00 (2) |
CU1iii—CU1—CU1x | 60.00 (2) | CU1ix—CU1—CU1x | 90.0 |
CU1iii—CU1—CU1xi | 120.00 (2) | CU1ix—CU1—CU1xi | 90.0 |
CU1iii—CU1—CU1xii | 60.00 (2) | CU1ix—CU1—CU1xii | 180.0 |
CU1iv—CU1—CU1v | 120.00 (4) | CU1x—CU1—CU1xi | 180.0 |
CU1iv—CU1—CU1vi | 60.00 (4) | CU1x—CU1—CU1xii | 90.0 |
CU1iv—CU1—CU1vii | 120.00 (4) | CU1xi—CU1—CU1xii | 90.0 |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x, y−1/2, z+1/2; (iii) x, y+1/2, z−1/2; (iv) x, y+1/2, z+1/2; (v) x−1/2, y, z−1/2; (vi) x−1/2, y, z+1/2; (vii) x+1/2, y, z−1/2; (viii) x+1/2, y, z+1/2; (ix) x−1/2, y−1/2, z; (x) x−1/2, y+1/2, z; (xi) x+1/2, y−1/2, z; (xii) x+1/2, y+1/2, z. |
(SINCU05ZRTE2_phase_3)
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Crystal data top
Te2Zr | c = 6.7455 (18) Å |
Mr = 346.42 | V = 91.85 (3) Å3 |
Trigonal, P3m1 | Z = 1 |
a = 3.9652 (6) Å | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
ZR1 | 0.0 | 0.0 | 0.0 | 0.4412 | |
TE2 | 0.33333 | 0.66667 | 0.25972 | 0.47166 | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
ZR1 | 0.43123 | 0.43123 | 0.46113 | 0.21562 | 0.0 | 0.0 |
TE2 | 0.15541 | 0.15541 | 0.63083 | −0.2773 | 0.0 | 0.0 |
Geometric parameters (Å, º) top
ZR1—TE2i | 2.8827 (4) | ZR1—TE2v | 2.8827 (4) |
ZR1—TE2ii | 2.8827 (4) | TE2—ZR1 | 2.8827 (4) |
ZR1—TE2 | 2.8827 (4) | TE2—ZR1vi | 2.8827 (4) |
ZR1—TE2iii | 2.8827 (4) | TE2—ZR1vii | 2.8827 (4) |
ZR1—TE2iv | 2.8827 (4) | | |
| | | |
TE2i—ZR1—TE2ii | 86.904 (12) | TE2—ZR1—TE2iii | 180.0 |
TE2i—ZR1—TE2 | 86.904 (12) | TE2—ZR1—TE2iv | 93.096 (12) |
TE2i—ZR1—TE2iii | 93.096 (12) | TE2—ZR1—TE2v | 93.096 (12) |
TE2i—ZR1—TE2iv | 93.096 (12) | TE2iii—ZR1—TE2iv | 86.904 (12) |
TE2i—ZR1—TE2v | 180.0 | TE2iii—ZR1—TE2v | 86.904 (12) |
TE2ii—ZR1—TE2 | 86.904 (12) | TE2iv—ZR1—TE2v | 86.904 (12) |
TE2ii—ZR1—TE2iii | 93.096 (12) | ZR1—TE2—ZR1vi | 86.904 (12) |
TE2ii—ZR1—TE2iv | 180.0 | ZR1—TE2—ZR1vii | 86.904 (12) |
TE2ii—ZR1—TE2v | 93.096 (12) | ZR1vi—TE2—ZR1vii | 86.904 (12) |
Symmetry codes: (i) x−1, y−1, z; (ii) x, y−1, z; (iii) −x, −y, −z; (iv) −x, −y+1, −z; (v) −x+1, −y+1, −z; (vi) x, y+1, z; (vii) x+1, y+1, z. |
(SINCU05ZRTE2_phase_4)
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Crystal data top
Te3Zr | c = 10.086 (2) Å |
Mr = 474.02 | β = 96.32 (5)° |
Monoclinic, P21/m | V = 236.85 (17) Å3 |
a = 6.176 (4) Å | Z = 2 |
b = 3.825 (2) Å | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
CU1 | 0.95236 | 0.25 | 0.68273 | 0.025* | |
CU2 | −0.11809 | 0.25 | 0.49533 | 0.025* | |
TE3 | 0.31131 | 0.25 | 0.16968 | 0.025* | |
TE4 | −0.09227 | 0.25 | 0.10972 | 0.025* | |
Geometric parameters (Å, º) top
CU1—CU2i | 1.8924 (5) | TE3—CU1ii | 3.0100 (12) |
CU1—CU2ii | 2.8873 (10) | TE3—CU1iii | 3.0100 (12) |
CU1—CU2iii | 2.8873 (10) | TE3—TE4 | 2.4993 (15) |
CU1—TE3ii | 3.0100 (12) | TE3—TE4vii | 3.5483 (12) |
CU1—TE3iii | 3.0100 (12) | TE3—TE4viii | 3.5483 (12) |
CU1—TE4ii | 2.8964 (10) | TE4—CU1ii | 2.8964 (10) |
CU1—TE4iii | 2.8964 (10) | TE4—CU1iii | 2.8964 (10) |
CU2—CU1iv | 1.8924 (5) | TE4—TE3 | 2.4993 (15) |
CU2—CU1ii | 2.8873 (10) | TE4—TE3vii | 3.5483 (12) |
CU2—CU1iii | 2.8873 (10) | TE4—TE3viii | 3.5483 (12) |
CU2—CU2v | 2.4010 (11) | TE4—TE4vii | 3.2267 (11) |
CU2—CU2vi | 2.4010 (11) | TE4—TE4viii | 3.2267 (11) |
| | | |
CU2i—CU1—CU2ii | 55.73 (2) | TE3iii—CU1—TE4iii | 50.02 (3) |
CU2i—CU1—CU2iii | 55.73 (2) | TE4ii—CU1—TE4iii | 82.66 (4) |
CU2i—CU1—TE3ii | 114.62 (3) | CU1iv—CU2—CU1ii | 124.27 (2) |
CU2i—CU1—TE3iii | 114.62 (3) | CU1iv—CU2—CU1iii | 124.27 (2) |
CU2i—CU1—TE4ii | 137.68 (2) | CU1iv—CU2—CU2v | 83.62 (3) |
CU2i—CU1—TE4iii | 137.68 (2) | CU1iv—CU2—CU2vi | 83.62 (3) |
CU2ii—CU1—CU2iii | 82.97 (4) | CU1ii—CU2—CU1iii | 82.97 (4) |
CU2ii—CU1—TE3ii | 97.75 (4) | CU1ii—CU2—CU2v | 40.64 (2) |
CU2ii—CU1—TE3iii | 167.616 (9) | CU1ii—CU2—CU2vi | 107.26 (4) |
CU2ii—CU1—TE4ii | 85.07 (3) | CU1iii—CU2—CU2v | 107.26 (4) |
CU2ii—CU1—TE4iii | 142.10 (2) | CU1iii—CU2—CU2vi | 40.64 (2) |
CU2iii—CU1—TE3ii | 167.616 (9) | CU2v—CU2—CU2vi | 105.62 (5) |
CU2iii—CU1—TE3iii | 97.75 (4) | CU1ii—TE3—CU1iii | 78.91 (5) |
CU2iii—CU1—TE4ii | 142.10 (2) | CU1ii—TE3—TE4 | 62.63 (3) |
CU2iii—CU1—TE4iii | 85.07 (3) | CU1iii—TE3—TE4 | 62.63 (3) |
TE3ii—CU1—TE3iii | 78.91 (5) | CU1ii—TE4—CU1iii | 82.66 (4) |
TE3ii—CU1—TE4ii | 50.02 (3) | CU1ii—TE4—TE3 | 67.35 (3) |
TE3ii—CU1—TE4iii | 101.35 (3) | CU1iii—TE4—TE3 | 67.35 (3) |
TE3iii—CU1—TE4ii | 101.35 (3) | | |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, y−1/2, −z+1; (iii) −x+1, y+1/2, −z+1; (iv) x−1, y, z; (v) −x, y−1/2, −z+1; (vi) −x, y+1/2, −z+1; (vii) −x, y−1/2, −z; (viii) −x, y+1/2, −z. |
The results of the crystal structure refinement of Cu0.5ZrTe2 at room
temperature. Cu atoms, which occupy octahedral sites, are designated as CuO.
The CIF file
containing all the phases is available in the supporting information. topCuxZrTe2, weight fraction 62.5 (6)% | | | | | |
I/2m; a = 6.832 (1), b = 3.9517 (2) and c =
13.2455 (5) Å, and β = 89.97 (1)° | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Zr | -0.025 (3) | 0 | 0.251 (1) | 4 | 1 |
Te | 0.187 (1) | 1/2 | 0.8817 (3) | 4 | 1 |
Te | 0.322 (1) | 0 | 0.1192 (2) | 4 | 1 |
CuO | 0 | 0 | 1/2 | 2 | 1.00 (2) |
CuO | 0 | 0 | 0 | 2 | 0.24 (2) |
ZrTe2, weight fraction 31.9 (8)% | | | | | |
ZrTe3, weight fraction 3.8 (2)% | | | | | |
Cu, weight fraction 1.8 (2)% | | | | | |
RF2 = 6.26%, wRp = 8.60%,
Rp = 6.48%, χ2 = 7.246 | | | | | |
The results of the crystal structure refinement for Cu0.5ZrTe2 at 500°C.
Cu atoms, which occupy tetrahedral sites, are designated as CuT. The CIF file
containing all the phases is available in the supporting information. topCuxZrTe2, weight fraction 31.0 (4)% | | | | | |
I/2m; a = 6.8971 (7), b = 3.9764 (3) and
c = 13.3966 (4) Â, and β = 90.130 (7)° | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Zr | 0.018 (3) | 0 | 0.249 (1) | 4 | 1 |
Te | 0.147 (2) | 1/2 | 0.8834 (4) | 4 | 1.00 (1) |
Te | 0.332 (2) | 0 | 0.1224 (4) | 4 | 1.00 (1) |
CuT | 0.226 (7) | 1/2 | 0.038 (2) | 4 | 0.54 (1) |
Zr | 0 | 0 | 1/2 | 2 | 0.09 (1) |
ZrTe1,6, weight fraction 15.7 (5)% | | | | | |
ZrTe3, weight fraction 21.3 (4)% | | | | | |
Cu7Te4, weight fraction 5.4 (3)% | | | | | |
CuZr2Te4, weight fraction 26.7 (7)% | | | | | |
R3m; a = 7.096 (2) and c = 39.43 (1) Å | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Cu | 0 | 0 | 0.133 (1) | 6 | 1 |
Cu | 0 | 0 | 0.342 (1) | 6 | 1 |
Zr | 0 | 0 | 0 | 3 | 1 |
Zr | 0.225 (5) | 0.113 (3) | 0.1106 (4) | 18 | 1 |
Zr | 0 | 0 | 1/2 | 3 | 1 |
Te | 0 | 0 | 0.1787 (6) | 6 | 1 |
Te | 0 | 0 | 0.283 (2) | 6 | 1 |
Te | 0.22 (1) | 0.44 (1) | 0.405 (1) | 18 | 1 |
Te | 0.134 (4) | 0.268 (7) | 0.030 (1) | 18 | 1 |
R(F2) = 7.96%, wRp = 8.14%,
Rp = 6.11%, χ2 = 10.16 | | | | | |
The results of the crystal structure refinement of the Cu0.5ZrTe2 after
annealing at 467°C for one week. Cu atoms, which occupy tetrahedral sites,
are designated as CuT. The CIF file
containing all the phases is available in the supporting information. topCuxZrTe2, weight fraction 64.1 (3)% | | | | | |
I/2m; a = 6.8572 (7), b = 3.9470 (7) and c =
13.250 (1) Å, and β = 90.18 (1)° | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Zr | 0.005 (3) | 0 | 0.248 (2) | 4 | 0.99 (1) |
Te | 0.162 (1) | 1/2 | 0.890 (1) | 4 | 0.99 (1) |
Te | 0.325 (1) | 0 | 0.119 (1) | 4 | 0.98 (1) |
CuT | 0.18 (9) | 1/2 | -0.03 (3) | 4 | 0.04 (2) |
Zr | 0 | 0 | 1/2 | 2 | 0.21 (3) |
ZrTe3, weight fraction 16.8 (4)% | | | | | |
Cu7Te4, weight fraction 14.9 (4)% | | | | | |
CuZr2Te4, weight fraction 4.2 (2)% | | | | | |
R3m; a = 7.051 (5) and c = 39.45 (1) Å | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Cu | 0 | 0 | 0.145 (2) | 6 | 0.9 (2) |
Cu | 0 | 0 | -0.387 (2) | 6 | 1 |
Zr | 0 | 0 | 0 | 3 | 1 |
Zr | 0.03 (2) | 0.0 (1) | 0.081 (1) | 18 | 1 |
Zr | 0 | 0 | 1/2 | 3 | 1 |
Te | 0 | 0 | 0.149 (1) | 6 | 0.91 (8) |
Te | 0 | 0 | 0.326 (1) | 6 | 1 |
Te | 0.427 (6) | 0.85 (1) | 0.401 (1) | 18 | 0.90 (3) |
Te | 0.115 (5) | 0.22 (1) | 0.202 (1) | 18 | 1.00 (4) |
R(F2) = 8.23%, wRp = 17.05%,
Rp = 12.26%, χ2 = 6.593 | | | | | |
The results of the crystal structure refinement for Cu0.5ZrTe2 at 900°C.
Cu atoms, which occupy octahedral voids, are designated as CuO. Cu atoms,
which occupy tetrahedral sites, are designated as CuT. The CIF file
containing all the phases is available in the supporting information. topCuxZrTe2, weight fraction 37.9 (6)% I/2m;
a = 9495 (5), b = 4.0169 (2) and c = 13.5472 (3) Å, and
β = 90.900 (5)° | | | | | |
Atom type | x | y | z | Mult. | Occupation |
Zr | 0.001 (3) | 0 | 0.250 (1) | 4 | 1 |
Te | 0.164 (3) | 1/2 | 0.8766 (4) | 4 | 1.00 (1) |
Te | 0.342 (2) | 0 | 0.1192 (4) | 4 | 1.00 (1) |
CuO | 0 | 0 | 1/2 | 2 | 0.23 (3) |
CuO | 1/2 | 0 | 0 | 2 | 0.40 (2) |
CuT | 0.327 (4) | 1/2 | 0.153 (2) | 4 | 0.69 (2) |
CuT | 0.788 (6) | 1/2 | 0.427 (1) | 4 | 0.37 (1) |
Zr | 0 | 0 | 0 | 2 | 0.07 (1) |
ZrTe2, weight fraction 17.1 (3)% | | | | | |
ZrTe3, weight fraction 39.9 (7)% | | | | | |
SiO2, weight fraction 5.0 (3)% | | | | | |
R(F2) = 8.36%, wRp = 6.34%, Rp = 4.81%,
χ2 = 6.473 | | | | | |