Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768101011685/ck0007sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768101011685/ck0007innbtesup2.rtv | |
Text file https://doi.org/10.1107/S0108768101011685/ck0007sup3.txt | |
Text file https://doi.org/10.1107/S0108768101011685/ck0007sup4.txt | |
Text file https://doi.org/10.1107/S0108768101011685/ck0007sup5.txt | |
Text file https://doi.org/10.1107/S0108768101011685/ck0007sup6.txt |
Cell refinement: Jana2000; data reduction: FIT2D; program(s) used to refine structure: Jana2000.
In0.54Nb3Te4 | Synchrotron radiation |
Mr = 851.1 | µ = 14.5 mm−1 |
Hexagonal, P63/m | T = 295 K |
a = 10.6768 (3) Å | Particle morphology: needle-like |
c = 3.6566 (1) Å | metallic dark grey |
V = 360.99 (2) Å3 | cylinder, 0.5 × 0.5 mm |
Z = 2 | Specimen preparation: Prepared at 873 K |
ESRF ID15B diffractometer | Data collection mode: transmission |
Specimen mounting: lithiumborate glass capillary 0.5 mm diameter | Scan method: energy dispersive |
Refinement on Inet | 1707 data points |
Rp = 0.026 | Profile function: pseudo-Voigt |
Rwp = 0.042 | 22 parameters |
Rexp = ? | |
χ2 = 2.592 | Background function: manual and Ledendre Polynomial |
In0.54Nb3Te4 | Z = 2 |
Mr = 851.1 | Synchrotron radiation |
Hexagonal, P63/m | µ = 14.5 mm−1 |
a = 10.6768 (3) Å | T = 295 K |
c = 3.6566 (1) Å | cylinder, 0.5 × 0.5 mm |
V = 360.99 (2) Å3 |
ESRF ID15B diffractometer | Data collection mode: transmission |
Specimen mounting: lithiumborate glass capillary 0.5 mm diameter | Scan method: energy dispersive |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Nb1 | 0.4881 (2) | 0.1024 (2) | 0.25 | 0.0054 (3) | |
Te2 | 0.666667 | 0.333333 | 0.75 | 0.0051 (5) | |
Te3 | 0.3356 (2) | 0.27194 (1) | 0.25 | 0.0057 (2) | |
In4 | 0 | 0 | 0 | 0.028 (3) | 0.2696 (17) |
In5 | 0 | 0 | 0.25 | 0.029 (3) | 0.2696 (17) |
Nb1—Nb1i | 3.6566 (1) | Te3—Te3xi | 3.770 (2) |
Nb1—Nb1ii | 3.6566 (1) | Te3—Te3xii | 3.770 (2) |
Nb1—Nb1iii | 2.957 (2) | Te3—Te3vii | 3.770 (2) |
Nb1—Nb1iv | 2.957 (2) | Te3—Te3viii | 3.770 (2) |
Nb1—Nb1v | 3.878 (2) | Te3—In4 | 3.4209 (11) |
Nb1—Nb1vi | 3.8777 (18) | Te3—In4xii | 3.4209 (11) |
Nb1—Te2i | 2.8905 (10) | Te3—In5 | 3.2965 (11) |
Nb1—Te2 | 2.8905 (10) | Te3—In5xiii | 3.7695 (10) |
Nb1—Te3 | 2.979 (2) | Te3—In5xiv | 3.7695 (10) |
Nb1—Te3vi | 2.792 (2) | In4—In4i | 3.6566 (1) |
Nb1—Te3vii | 2.7790 (12) | In4—In4ii | 3.6566 (1) |
Nb1—Te3viii | 2.7790 (12) | In4—In4xi | 1.8283 |
Te2—Te2i | 3.6566 (1) | In4—In4xii | 1.8283 |
Te2—Te2ii | 3.6566 (1) | In4—In5i | 2.7425 |
Te2—Te3 | 3.7346 (15) | In4—In5 | 0.9142 |
Te2—Te3ii | 3.7346 (15) | In4—In5xiii | 0.9142 |
Te2—Te3v | 3.7346 (11) | In4—In5xiv | 2.7425 |
Te2—Te3ix | 3.7346 (11) | In5—In5i | 3.6566 (1) |
Te2—Te3vi | 3.7346 (19) | In5—In5ii | 3.6566 (1) |
Te2—Te3x | 3.7346 (19) | In5—In5xiii | 1.8283 |
Te3—Te3i | 3.6566 (1) | In5—In5xiv | 1.8283 |
Te3—Te3ii | 3.6566 (1) | ||
Nb1i—Nb1—Nb1ii | 180 | Te3x—Te2—Te3v | 128.30 (3) |
Nb1i—Nb1—Nb1iii | 51.81 (3) | Te3x—Te2—Te3ix | 98.08 (3) |
Nb1i—Nb1—Nb1iv | 128.19 (6) | Te3x—Te2—Te3vi | 58.62 (2) |
Nb1i—Nb1—Nb1v | 90 | Te3i—Te3—Te3ii | 180 |
Nb1i—Nb1—Nb1vi | 90 | Te3i—Te3—Te3xi | 60.99 (3) |
Nb1i—Nb1—Te2i | 50.76 (2) | Te3i—Te3—Te3xii | 119.01 (5) |
Nb1i—Nb1—Te2 | 129.24 (4) | Te3i—Te3—Te3vii | 60.99 (2) |
Nb1i—Nb1—Te3 | 90 | Te3i—Te3—Te3viii | 119.01 (4) |
Nb1i—Nb1—Te3vi | 90 | Te3i—Te3—In4 | 74.50 (2) |
Nb1i—Nb1—Te3vii | 48.86 (2) | Te3i—Te3—In4xii | 105.50 (2) |
Nb1i—Nb1—Te3viii | 131.14 (4) | Te3i—Te3—In5 | 90 |
Nb1ii—Nb1—Nb1i | 180 | Te3i—Te3—In5xiii | 60.99 (2) |
Nb1ii—Nb1—Nb1iii | 128.19 (6) | Te3i—Te3—In5xiv | 119.01 (3) |
Nb1ii—Nb1—Nb1iv | 51.81 (3) | Te3ii—Te3—Te3i | 180 |
Nb1ii—Nb1—Nb1v | 90 | Te3ii—Te3—Te3xi | 119.01 (5) |
Nb1ii—Nb1—Nb1vi | 90 | Te3ii—Te3—Te3xii | 60.99 (3) |
Nb1ii—Nb1—Te2i | 129.24 (4) | Te3ii—Te3—Te3vii | 119.01 (4) |
Nb1ii—Nb1—Te2 | 50.76 (2) | Te3ii—Te3—Te3viii | 60.99 (2) |
Nb1ii—Nb1—Te3 | 90 | Te3ii—Te3—In4 | 105.50 (2) |
Nb1ii—Nb1—Te3vi | 90 | Te3ii—Te3—In4xii | 74.50 (2) |
Nb1ii—Nb1—Te3vii | 131.14 (4) | Te3ii—Te3—In5 | 90 |
Nb1ii—Nb1—Te3viii | 48.86 (2) | Te3ii—Te3—In5xiii | 119.01 (3) |
Nb1iii—Nb1—Nb1i | 51.81 (3) | Te3ii—Te3—In5xiv | 60.99 (2) |
Nb1iii—Nb1—Nb1ii | 128.19 (6) | Te3xi—Te3—Te3i | 60.99 (3) |
Nb1iii—Nb1—Nb1iv | 76.38 (5) | Te3xi—Te3—Te3ii | 119.01 (5) |
Nb1iii—Nb1—Nb1v | 136.37 (3) | Te3xi—Te3—Te3xii | 58.03 (3) |
Nb1iii—Nb1—Nb1vi | 95.55 (5) | Te3xi—Te3—Te3vii | 98.46 (3) |
Nb1iii—Nb1—Te2i | 88.62 (3) | Te3xi—Te3—Te3viii | 128.14 (4) |
Nb1iii—Nb1—Te2 | 139.29 (7) | Te3xi—Te3—In4 | 56.57 (3) |
Nb1iii—Nb1—Te3 | 136.42 (4) | Te3xi—Te3—In4xii | 73.04 (3) |
Nb1iii—Nb1—Te3vi | 57.73 (5) | Te3xi—Te3—In5 | 64.07 (3) |
Nb1iii—Nb1—Te3vii | 58.14 (5) | Te3xi—Te3—In5xiii | 51.86 (2) |
Nb1iii—Nb1—Te3viii | 106.61 (6) | Te3xi—Te3—In5xiv | 81.54 (3) |
Nb1iv—Nb1—Nb1i | 128.19 (6) | Te3xii—Te3—Te3i | 119.01 (5) |
Nb1iv—Nb1—Nb1ii | 51.81 (3) | Te3xii—Te3—Te3ii | 60.99 (3) |
Nb1iv—Nb1—Nb1iii | 76.38 (5) | Te3xii—Te3—Te3xi | 58.03 (3) |
Nb1iv—Nb1—Nb1v | 136.37 (3) | Te3xii—Te3—Te3vii | 128.14 (4) |
Nb1iv—Nb1—Nb1vi | 95.55 (5) | Te3xii—Te3—Te3viii | 98.46 (3) |
Nb1iv—Nb1—Te2i | 139.29 (7) | Te3xii—Te3—In4 | 73.04 (3) |
Nb1iv—Nb1—Te2 | 88.62 (3) | Te3xii—Te3—In4xii | 56.57 (3) |
Nb1iv—Nb1—Te3 | 136.42 (4) | Te3xii—Te3—In5 | 64.07 (3) |
Nb1iv—Nb1—Te3vi | 57.73 (5) | Te3xii—Te3—In5xiii | 81.54 (3) |
Nb1iv—Nb1—Te3vii | 106.61 (6) | Te3xii—Te3—In5xiv | 51.86 (2) |
Nb1iv—Nb1—Te3viii | 58.14 (5) | Te3vii—Te3—Te3i | 60.99 (2) |
Nb1v—Nb1—Nb1i | 90 | Te3vii—Te3—Te3ii | 119.01 (4) |
Nb1v—Nb1—Nb1ii | 90 | Te3vii—Te3—Te3xi | 98.46 (3) |
Nb1v—Nb1—Nb1iii | 136.37 (3) | Te3vii—Te3—Te3xii | 128.14 (4) |
Nb1v—Nb1—Nb1iv | 136.37 (3) | Te3vii—Te3—Te3viii | 58.03 (3) |
Nb1v—Nb1—Nb1vi | 60.00 (5) | Te3vii—Te3—In4 | 56.57 (2) |
Nb1v—Nb1—Te2i | 47.87 (3) | Te3vii—Te3—In4xii | 73.04 (2) |
Nb1v—Nb1—Te2 | 47.87 (3) | Te3vii—Te3—In5 | 64.07 (2) |
Nb1v—Nb1—Te3 | 45.76 (4) | Te3vii—Te3—In5xiii | 51.86 (2) |
Nb1v—Nb1—Te3vi | 109.86 (6) | Te3vii—Te3—In5xiv | 81.54 (2) |
Nb1v—Nb1—Te3vii | 115.41 (7) | Te3viii—Te3—Te3i | 119.01 (4) |
Nb1v—Nb1—Te3viii | 115.41 (7) | Te3viii—Te3—Te3ii | 60.99 (2) |
Nb1vi—Nb1—Nb1i | 90 | Te3viii—Te3—Te3xi | 128.14 (4) |
Nb1vi—Nb1—Nb1ii | 90 | Te3viii—Te3—Te3xii | 98.46 (3) |
Nb1vi—Nb1—Nb1iii | 95.55 (5) | Te3viii—Te3—Te3vii | 58.03 (3) |
Nb1vi—Nb1—Nb1iv | 95.55 (5) | Te3viii—Te3—In4 | 73.04 (2) |
Nb1vi—Nb1—Nb1v | 60.00 (5) | Te3viii—Te3—In4xii | 56.57 (2) |
Nb1vi—Nb1—Te2i | 47.87 (2) | Te3viii—Te3—In5 | 64.07 (2) |
Nb1vi—Nb1—Te2 | 47.87 (2) | Te3viii—Te3—In5xiii | 81.54 (2) |
Nb1vi—Nb1—Te3 | 105.76 (5) | Te3viii—Te3—In5xiv | 51.86 (2) |
Nb1vi—Nb1—Te3vi | 49.86 (5) | In4—Te3—In4xii | 30.998 (10) |
Nb1vi—Nb1—Te3vii | 138.63 (2) | In4—Te3—In5 | 15.499 (5) |
Nb1vi—Nb1—Te3viii | 138.63 (2) | In4—Te3—In5xiii | 13.514 (3) |
Te2i—Nb1—Te2 | 78.47 (3) | In4—Te3—In5xiv | 44.512 (13) |
Te2i—Nb1—Te3 | 79.02 (4) | In4xii—Te3—In4 | 30.998 (10) |
Te2i—Nb1—Te3vi | 82.16 (4) | In4xii—Te3—In5 | 15.499 (5) |
Te2i—Nb1—Te3vii | 96.39 (2) | In4xii—Te3—In5xiii | 44.512 (13) |
Te2i—Nb1—Te3viii | 160.67 (9) | In4xii—Te3—In5xiv | 13.514 (3) |
Te2—Nb1—Te2i | 78.47 (3) | In5—Te3—In5xiii | 29.013 (8) |
Te2—Nb1—Te3 | 79.02 (4) | In5—Te3—In5xiv | 29.013 (8) |
Te2—Nb1—Te3vi | 82.16 (4) | In5xiii—Te3—In5 | 29.013 (8) |
Te2—Nb1—Te3vii | 160.67 (9) | In5xiii—Te3—In5xiv | 58.026 (16) |
Te2—Nb1—Te3viii | 96.39 (2) | In5xiv—Te3—In5 | 29.013 (8) |
Te3—Nb1—Te3vi | 155.62 (6) | In5xiv—Te3—In5xiii | 58.026 (16) |
Te3—Nb1—Te3vii | 81.72 (6) | In4i—In4—In4ii | 180 |
Te3—Nb1—Te3viii | 81.72 (6) | In4i—In4—In4xi | 0 |
Te3vi—Nb1—Te3 | 155.62 (6) | In4i—In4—In4xii | 180 |
Te3vi—Nb1—Te3vii | 115.87 (7) | In4i—In4—In5i | 0 |
Te3vi—Nb1—Te3viii | 115.87 (7) | In4i—In4—In5 | 180 |
Te3vii—Nb1—Te3 | 81.72 (6) | In4i—In4—In5xiii | 0 |
Te3vii—Nb1—Te3vi | 115.87 (7) | In4i—In4—In5xiv | 180 |
Te3vii—Nb1—Te3viii | 82.29 (3) | In4ii—In4—In4i | 180 |
Te3viii—Nb1—Te3 | 81.72 (6) | In4ii—In4—In4xi | 180 |
Te3viii—Nb1—Te3vi | 115.87 (7) | In4ii—In4—In4xii | 0 |
Te3viii—Nb1—Te3vii | 82.29 (3) | In4ii—In4—In5i | 180 |
Te2i—Te2—Te2ii | 180 | In4ii—In4—In5 | 0 |
Te2i—Te2—Te3 | 60.688 (12) | In4ii—In4—In5xiii | 180 |
Te2i—Te2—Te3ii | 119.312 (12) | In4ii—In4—In5xiv | 0 |
Te2i—Te2—Te3v | 60.688 (9) | In4xi—In4—In4i | 0 |
Te2i—Te2—Te3ix | 119.312 (9) | In4xi—In4—In4ii | 180 |
Te2i—Te2—Te3vi | 60.688 (16) | In4xi—In4—In4xii | 180 |
Te2i—Te2—Te3x | 119.312 (16) | In4xi—In4—In5i | 0 |
Te2ii—Te2—Te2i | 180 | In4xi—In4—In5 | 180 |
Te2ii—Te2—Te3 | 119.312 (12) | In4xi—In4—In5xiii | 0 |
Te2ii—Te2—Te3ii | 60.688 (12) | In4xi—In4—In5xiv | 180 |
Te2ii—Te2—Te3v | 119.312 (9) | In4xii—In4—In4i | 180 |
Te2ii—Te2—Te3ix | 60.688 (9) | In4xii—In4—In4ii | 0 |
Te2ii—Te2—Te3vi | 119.312 (16) | In4xii—In4—In4xi | 180 |
Te2ii—Te2—Te3x | 60.688 (16) | In4xii—In4—In5i | 180 |
Te3—Te2—Te3ii | 58.624 (17) | In4xii—In4—In5 | 0 |
Te3—Te2—Te3v | 98.08 (3) | In4xii—In4—In5xiii | 180 |
Te3—Te2—Te3ix | 128.30 (4) | In4xii—In4—In5xiv | 0 |
Te3—Te2—Te3vi | 98.08 (2) | In5i—In4—In5 | 180 |
Te3—Te2—Te3x | 128.30 (2) | In5i—In4—In5xiii | 0 |
Te3ii—Te2—Te3 | 58.624 (17) | In5i—In4—In5xiv | 180 |
Te3ii—Te2—Te3v | 128.30 (4) | In5—In4—In5i | 180 |
Te3ii—Te2—Te3ix | 98.08 (3) | In5—In4—In5xiii | 180 |
Te3ii—Te2—Te3vi | 128.30 (2) | In5—In4—In5xiv | 0 |
Te3ii—Te2—Te3x | 98.08 (2) | In5xiii—In4—In5i | 0 |
Te3v—Te2—Te3 | 98.08 (3) | In5xiii—In4—In5 | 180 |
Te3v—Te2—Te3ii | 128.30 (4) | In5xiii—In4—In5xiv | 180 |
Te3v—Te2—Te3ix | 58.624 (13) | In5xiv—In4—In5i | 180 |
Te3v—Te2—Te3vi | 98.08 (3) | In5xiv—In4—In5 | 0 |
Te3v—Te2—Te3x | 128.30 (3) | In5xiv—In4—In5xiii | 180 |
Te3ix—Te2—Te3 | 128.30 (4) | In5i—In5—In5ii | 180 |
Te3ix—Te2—Te3ii | 98.08 (3) | In5i—In5—In5xiii | 0 |
Te3ix—Te2—Te3v | 58.624 (13) | In5i—In5—In5xiv | 180 |
Te3ix—Te2—Te3vi | 128.30 (3) | In5ii—In5—In5i | 180 |
Te3ix—Te2—Te3x | 98.08 (3) | In5ii—In5—In5xiii | 180 |
Te3vi—Te2—Te3 | 98.08 (2) | In5ii—In5—In5xiv | 0 |
Te3vi—Te2—Te3ii | 128.30 (2) | In5xiii—In5—In5i | 0 |
Te3vi—Te2—Te3v | 98.08 (3) | In5xiii—In5—In5ii | 180 |
Te3vi—Te2—Te3ix | 128.30 (3) | In5xiii—In5—In5xiv | 180 |
Te3vi—Te2—Te3x | 58.62 (2) | In5xiv—In5—In5i | 180 |
Te3x—Te2—Te3 | 128.30 (2) | In5xiv—In5—In5ii | 0 |
Te3x—Te2—Te3ii | 98.08 (2) | In5xiv—In5—In5xiii | 180 |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1; (iii) −x+1, −y, −z; (iv) −x+1, −y, −z+1; (v) −x+y+1, −x+1, −z+1/2; (vi) −y+1, x−y, z; (vii) y, −x+y, −z; (viii) y, −x+y, −z+1; (ix) −x+y+1, −x+1, −z+3/2; (x) −y+1, x−y, z+1; (xi) x−y, x, z−1/2; (xii) x−y, x, z+1/2; (xiii) −x, −y, −z; (xiv) −x, −y, −z+1. |
Experimental details
Crystal data | |
Chemical formula | In0.54Nb3Te4 |
Mr | 851.1 |
Crystal system, space group | Hexagonal, P63/m |
Temperature (K) | 295 |
a, c (Å) | 10.6768 (3), 3.6566 (1) |
V (Å3) | 360.99 (2) |
Z | 2 |
Radiation type | Synchrotron |
µ (mm−1) | 14.5 |
Specimen shape, size (mm) | Cylinder, 0.5 × 0.5 |
Data collection | |
Diffractometer | ESRF ID15B diffractometer |
Specimen mounting | Lithiumborate glass capillary 0.5 mm diameter |
Data collection mode | Transmission |
Scan method | Energy dispersive |
2θ values (°) | 2θfixed = ? |
Refinement | |
R factors and goodness of fit | Rp = 0.026, Rwp = 0.042, Rexp = ?, χ2 = 2.592 |
No. of data points | 1707 |
No. of parameters | 22 |
No. of restraints | ? |
Computer programs: Jana2000, FIT2D.