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The crystal structures of Nb3Te4 and InxNb3Te4 [x = 0.539 (4)] are reported for a series of pressures between 0 and 40 GPa. Both compounds crystallize in space group P63/m with a = b = 10.671 and c = 3.6468 Å for Nb3Te4, and a = b = 10.677 and c = 3.6566 Å for InxNb3Te4 at ambient conditions. Phase transitions were not observed. High-pressure X-ray powder diffraction was measured using a diamond anvil cell and synchrotron radiation. Full Rietveld refinements provided the values of the lattice parameters and the values of the atomic coordinates at each pressure. The bulk modulus is found as K0 = 70 (5) GPa for Nb3Te4 and as K0 = 73 (4) GPa for InxNb3Te4. The analysis of the pressure dependences of the detailed crystal structures shows that the compression along c involves the folding up of the quasi-one-dimensional zigzag chains of Nb. The compression perpendicular to c is entirely due to the reduction of the diameter of the channels. The presence of intercalated In atoms is found to have hardly any influence on the compression behaviour up to 40 GPa.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768101011685/ck0007sup1.cif
Contains datablock innbte

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768101011685/ck0007innbtesup2.rtv
Contains datablock profile

txt

Text file https://doi.org/10.1107/S0108768101011685/ck0007sup3.txt
Supplementary material

txt

Text file https://doi.org/10.1107/S0108768101011685/ck0007sup4.txt
Supplementary material

txt

Text file https://doi.org/10.1107/S0108768101011685/ck0007sup5.txt
Supplementary material

txt

Text file https://doi.org/10.1107/S0108768101011685/ck0007sup6.txt
Supplementary material

Computing details top

Cell refinement: Jana2000; data reduction: FIT2D; program(s) used to refine structure: Jana2000.

Figures top
[Figure 1]
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[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
[Figure 11]
[Figure 12]
[Figure 13]
[Figure 14]
(innbte) top
Crystal data top
In0.54Nb3Te4Synchrotron radiation
Mr = 851.1µ = 14.5 mm1
Hexagonal, P63/mT = 295 K
a = 10.6768 (3) ÅParticle morphology: needle-like
c = 3.6566 (1) Åmetallic dark grey
V = 360.99 (2) Å3cylinder, 0.5 × 0.5 mm
Z = 2Specimen preparation: Prepared at 873 K
Data collection top
ESRF ID15B
diffractometer
Data collection mode: transmission
Specimen mounting: lithiumborate glass capillary 0.5 mm diameterScan method: energy dispersive
Refinement top
Refinement on Inet1707 data points
Rp = 0.026Profile function: pseudo-Voigt
Rwp = 0.04222 parameters
Rexp = ?
χ2 = 2.592Background function: manual and Ledendre Polynomial
Crystal data top
In0.54Nb3Te4Z = 2
Mr = 851.1Synchrotron radiation
Hexagonal, P63/mµ = 14.5 mm1
a = 10.6768 (3) ÅT = 295 K
c = 3.6566 (1) Åcylinder, 0.5 × 0.5 mm
V = 360.99 (2) Å3
Data collection top
ESRF ID15B
diffractometer
Data collection mode: transmission
Specimen mounting: lithiumborate glass capillary 0.5 mm diameterScan method: energy dispersive
Refinement top
Rp = 0.026χ2 = 2.592
Rwp = 0.0421707 data points
Rexp = ?22 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nb10.4881 (2)0.1024 (2)0.250.0054 (3)
Te20.6666670.3333330.750.0051 (5)
Te30.3356 (2)0.27194 (1)0.250.0057 (2)
In40000.028 (3)0.2696 (17)
In5000.250.029 (3)0.2696 (17)
Geometric parameters (Å, º) top
Nb1—Nb1i3.6566 (1)Te3—Te3xi3.770 (2)
Nb1—Nb1ii3.6566 (1)Te3—Te3xii3.770 (2)
Nb1—Nb1iii2.957 (2)Te3—Te3vii3.770 (2)
Nb1—Nb1iv2.957 (2)Te3—Te3viii3.770 (2)
Nb1—Nb1v3.878 (2)Te3—In43.4209 (11)
Nb1—Nb1vi3.8777 (18)Te3—In4xii3.4209 (11)
Nb1—Te2i2.8905 (10)Te3—In53.2965 (11)
Nb1—Te22.8905 (10)Te3—In5xiii3.7695 (10)
Nb1—Te32.979 (2)Te3—In5xiv3.7695 (10)
Nb1—Te3vi2.792 (2)In4—In4i3.6566 (1)
Nb1—Te3vii2.7790 (12)In4—In4ii3.6566 (1)
Nb1—Te3viii2.7790 (12)In4—In4xi1.8283
Te2—Te2i3.6566 (1)In4—In4xii1.8283
Te2—Te2ii3.6566 (1)In4—In5i2.7425
Te2—Te33.7346 (15)In4—In50.9142
Te2—Te3ii3.7346 (15)In4—In5xiii0.9142
Te2—Te3v3.7346 (11)In4—In5xiv2.7425
Te2—Te3ix3.7346 (11)In5—In5i3.6566 (1)
Te2—Te3vi3.7346 (19)In5—In5ii3.6566 (1)
Te2—Te3x3.7346 (19)In5—In5xiii1.8283
Te3—Te3i3.6566 (1)In5—In5xiv1.8283
Te3—Te3ii3.6566 (1)
Nb1i—Nb1—Nb1ii180Te3x—Te2—Te3v128.30 (3)
Nb1i—Nb1—Nb1iii51.81 (3)Te3x—Te2—Te3ix98.08 (3)
Nb1i—Nb1—Nb1iv128.19 (6)Te3x—Te2—Te3vi58.62 (2)
Nb1i—Nb1—Nb1v90Te3i—Te3—Te3ii180
Nb1i—Nb1—Nb1vi90Te3i—Te3—Te3xi60.99 (3)
Nb1i—Nb1—Te2i50.76 (2)Te3i—Te3—Te3xii119.01 (5)
Nb1i—Nb1—Te2129.24 (4)Te3i—Te3—Te3vii60.99 (2)
Nb1i—Nb1—Te390Te3i—Te3—Te3viii119.01 (4)
Nb1i—Nb1—Te3vi90Te3i—Te3—In474.50 (2)
Nb1i—Nb1—Te3vii48.86 (2)Te3i—Te3—In4xii105.50 (2)
Nb1i—Nb1—Te3viii131.14 (4)Te3i—Te3—In590
Nb1ii—Nb1—Nb1i180Te3i—Te3—In5xiii60.99 (2)
Nb1ii—Nb1—Nb1iii128.19 (6)Te3i—Te3—In5xiv119.01 (3)
Nb1ii—Nb1—Nb1iv51.81 (3)Te3ii—Te3—Te3i180
Nb1ii—Nb1—Nb1v90Te3ii—Te3—Te3xi119.01 (5)
Nb1ii—Nb1—Nb1vi90Te3ii—Te3—Te3xii60.99 (3)
Nb1ii—Nb1—Te2i129.24 (4)Te3ii—Te3—Te3vii119.01 (4)
Nb1ii—Nb1—Te250.76 (2)Te3ii—Te3—Te3viii60.99 (2)
Nb1ii—Nb1—Te390Te3ii—Te3—In4105.50 (2)
Nb1ii—Nb1—Te3vi90Te3ii—Te3—In4xii74.50 (2)
Nb1ii—Nb1—Te3vii131.14 (4)Te3ii—Te3—In590
Nb1ii—Nb1—Te3viii48.86 (2)Te3ii—Te3—In5xiii119.01 (3)
Nb1iii—Nb1—Nb1i51.81 (3)Te3ii—Te3—In5xiv60.99 (2)
Nb1iii—Nb1—Nb1ii128.19 (6)Te3xi—Te3—Te3i60.99 (3)
Nb1iii—Nb1—Nb1iv76.38 (5)Te3xi—Te3—Te3ii119.01 (5)
Nb1iii—Nb1—Nb1v136.37 (3)Te3xi—Te3—Te3xii58.03 (3)
Nb1iii—Nb1—Nb1vi95.55 (5)Te3xi—Te3—Te3vii98.46 (3)
Nb1iii—Nb1—Te2i88.62 (3)Te3xi—Te3—Te3viii128.14 (4)
Nb1iii—Nb1—Te2139.29 (7)Te3xi—Te3—In456.57 (3)
Nb1iii—Nb1—Te3136.42 (4)Te3xi—Te3—In4xii73.04 (3)
Nb1iii—Nb1—Te3vi57.73 (5)Te3xi—Te3—In564.07 (3)
Nb1iii—Nb1—Te3vii58.14 (5)Te3xi—Te3—In5xiii51.86 (2)
Nb1iii—Nb1—Te3viii106.61 (6)Te3xi—Te3—In5xiv81.54 (3)
Nb1iv—Nb1—Nb1i128.19 (6)Te3xii—Te3—Te3i119.01 (5)
Nb1iv—Nb1—Nb1ii51.81 (3)Te3xii—Te3—Te3ii60.99 (3)
Nb1iv—Nb1—Nb1iii76.38 (5)Te3xii—Te3—Te3xi58.03 (3)
Nb1iv—Nb1—Nb1v136.37 (3)Te3xii—Te3—Te3vii128.14 (4)
Nb1iv—Nb1—Nb1vi95.55 (5)Te3xii—Te3—Te3viii98.46 (3)
Nb1iv—Nb1—Te2i139.29 (7)Te3xii—Te3—In473.04 (3)
Nb1iv—Nb1—Te288.62 (3)Te3xii—Te3—In4xii56.57 (3)
Nb1iv—Nb1—Te3136.42 (4)Te3xii—Te3—In564.07 (3)
Nb1iv—Nb1—Te3vi57.73 (5)Te3xii—Te3—In5xiii81.54 (3)
Nb1iv—Nb1—Te3vii106.61 (6)Te3xii—Te3—In5xiv51.86 (2)
Nb1iv—Nb1—Te3viii58.14 (5)Te3vii—Te3—Te3i60.99 (2)
Nb1v—Nb1—Nb1i90Te3vii—Te3—Te3ii119.01 (4)
Nb1v—Nb1—Nb1ii90Te3vii—Te3—Te3xi98.46 (3)
Nb1v—Nb1—Nb1iii136.37 (3)Te3vii—Te3—Te3xii128.14 (4)
Nb1v—Nb1—Nb1iv136.37 (3)Te3vii—Te3—Te3viii58.03 (3)
Nb1v—Nb1—Nb1vi60.00 (5)Te3vii—Te3—In456.57 (2)
Nb1v—Nb1—Te2i47.87 (3)Te3vii—Te3—In4xii73.04 (2)
Nb1v—Nb1—Te247.87 (3)Te3vii—Te3—In564.07 (2)
Nb1v—Nb1—Te345.76 (4)Te3vii—Te3—In5xiii51.86 (2)
Nb1v—Nb1—Te3vi109.86 (6)Te3vii—Te3—In5xiv81.54 (2)
Nb1v—Nb1—Te3vii115.41 (7)Te3viii—Te3—Te3i119.01 (4)
Nb1v—Nb1—Te3viii115.41 (7)Te3viii—Te3—Te3ii60.99 (2)
Nb1vi—Nb1—Nb1i90Te3viii—Te3—Te3xi128.14 (4)
Nb1vi—Nb1—Nb1ii90Te3viii—Te3—Te3xii98.46 (3)
Nb1vi—Nb1—Nb1iii95.55 (5)Te3viii—Te3—Te3vii58.03 (3)
Nb1vi—Nb1—Nb1iv95.55 (5)Te3viii—Te3—In473.04 (2)
Nb1vi—Nb1—Nb1v60.00 (5)Te3viii—Te3—In4xii56.57 (2)
Nb1vi—Nb1—Te2i47.87 (2)Te3viii—Te3—In564.07 (2)
Nb1vi—Nb1—Te247.87 (2)Te3viii—Te3—In5xiii81.54 (2)
Nb1vi—Nb1—Te3105.76 (5)Te3viii—Te3—In5xiv51.86 (2)
Nb1vi—Nb1—Te3vi49.86 (5)In4—Te3—In4xii30.998 (10)
Nb1vi—Nb1—Te3vii138.63 (2)In4—Te3—In515.499 (5)
Nb1vi—Nb1—Te3viii138.63 (2)In4—Te3—In5xiii13.514 (3)
Te2i—Nb1—Te278.47 (3)In4—Te3—In5xiv44.512 (13)
Te2i—Nb1—Te379.02 (4)In4xii—Te3—In430.998 (10)
Te2i—Nb1—Te3vi82.16 (4)In4xii—Te3—In515.499 (5)
Te2i—Nb1—Te3vii96.39 (2)In4xii—Te3—In5xiii44.512 (13)
Te2i—Nb1—Te3viii160.67 (9)In4xii—Te3—In5xiv13.514 (3)
Te2—Nb1—Te2i78.47 (3)In5—Te3—In5xiii29.013 (8)
Te2—Nb1—Te379.02 (4)In5—Te3—In5xiv29.013 (8)
Te2—Nb1—Te3vi82.16 (4)In5xiii—Te3—In529.013 (8)
Te2—Nb1—Te3vii160.67 (9)In5xiii—Te3—In5xiv58.026 (16)
Te2—Nb1—Te3viii96.39 (2)In5xiv—Te3—In529.013 (8)
Te3—Nb1—Te3vi155.62 (6)In5xiv—Te3—In5xiii58.026 (16)
Te3—Nb1—Te3vii81.72 (6)In4i—In4—In4ii180
Te3—Nb1—Te3viii81.72 (6)In4i—In4—In4xi0
Te3vi—Nb1—Te3155.62 (6)In4i—In4—In4xii180
Te3vi—Nb1—Te3vii115.87 (7)In4i—In4—In5i0
Te3vi—Nb1—Te3viii115.87 (7)In4i—In4—In5180
Te3vii—Nb1—Te381.72 (6)In4i—In4—In5xiii0
Te3vii—Nb1—Te3vi115.87 (7)In4i—In4—In5xiv180
Te3vii—Nb1—Te3viii82.29 (3)In4ii—In4—In4i180
Te3viii—Nb1—Te381.72 (6)In4ii—In4—In4xi180
Te3viii—Nb1—Te3vi115.87 (7)In4ii—In4—In4xii0
Te3viii—Nb1—Te3vii82.29 (3)In4ii—In4—In5i180
Te2i—Te2—Te2ii180In4ii—In4—In50
Te2i—Te2—Te360.688 (12)In4ii—In4—In5xiii180
Te2i—Te2—Te3ii119.312 (12)In4ii—In4—In5xiv0
Te2i—Te2—Te3v60.688 (9)In4xi—In4—In4i0
Te2i—Te2—Te3ix119.312 (9)In4xi—In4—In4ii180
Te2i—Te2—Te3vi60.688 (16)In4xi—In4—In4xii180
Te2i—Te2—Te3x119.312 (16)In4xi—In4—In5i0
Te2ii—Te2—Te2i180In4xi—In4—In5180
Te2ii—Te2—Te3119.312 (12)In4xi—In4—In5xiii0
Te2ii—Te2—Te3ii60.688 (12)In4xi—In4—In5xiv180
Te2ii—Te2—Te3v119.312 (9)In4xii—In4—In4i180
Te2ii—Te2—Te3ix60.688 (9)In4xii—In4—In4ii0
Te2ii—Te2—Te3vi119.312 (16)In4xii—In4—In4xi180
Te2ii—Te2—Te3x60.688 (16)In4xii—In4—In5i180
Te3—Te2—Te3ii58.624 (17)In4xii—In4—In50
Te3—Te2—Te3v98.08 (3)In4xii—In4—In5xiii180
Te3—Te2—Te3ix128.30 (4)In4xii—In4—In5xiv0
Te3—Te2—Te3vi98.08 (2)In5i—In4—In5180
Te3—Te2—Te3x128.30 (2)In5i—In4—In5xiii0
Te3ii—Te2—Te358.624 (17)In5i—In4—In5xiv180
Te3ii—Te2—Te3v128.30 (4)In5—In4—In5i180
Te3ii—Te2—Te3ix98.08 (3)In5—In4—In5xiii180
Te3ii—Te2—Te3vi128.30 (2)In5—In4—In5xiv0
Te3ii—Te2—Te3x98.08 (2)In5xiii—In4—In5i0
Te3v—Te2—Te398.08 (3)In5xiii—In4—In5180
Te3v—Te2—Te3ii128.30 (4)In5xiii—In4—In5xiv180
Te3v—Te2—Te3ix58.624 (13)In5xiv—In4—In5i180
Te3v—Te2—Te3vi98.08 (3)In5xiv—In4—In50
Te3v—Te2—Te3x128.30 (3)In5xiv—In4—In5xiii180
Te3ix—Te2—Te3128.30 (4)In5i—In5—In5ii180
Te3ix—Te2—Te3ii98.08 (3)In5i—In5—In5xiii0
Te3ix—Te2—Te3v58.624 (13)In5i—In5—In5xiv180
Te3ix—Te2—Te3vi128.30 (3)In5ii—In5—In5i180
Te3ix—Te2—Te3x98.08 (3)In5ii—In5—In5xiii180
Te3vi—Te2—Te398.08 (2)In5ii—In5—In5xiv0
Te3vi—Te2—Te3ii128.30 (2)In5xiii—In5—In5i0
Te3vi—Te2—Te3v98.08 (3)In5xiii—In5—In5ii180
Te3vi—Te2—Te3ix128.30 (3)In5xiii—In5—In5xiv180
Te3vi—Te2—Te3x58.62 (2)In5xiv—In5—In5i180
Te3x—Te2—Te3128.30 (2)In5xiv—In5—In5ii0
Te3x—Te2—Te3ii98.08 (2)In5xiv—In5—In5xiii180
Symmetry codes: (i) x, y, z1; (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, xy, z; (vii) y, x+y, z; (viii) y, x+y, z+1; (ix) x+y+1, x+1, z+3/2; (x) y+1, xy, z+1; (xi) xy, x, z1/2; (xii) xy, x, z+1/2; (xiii) x, y, z; (xiv) x, y, z+1.

Experimental details

Crystal data
Chemical formulaIn0.54Nb3Te4
Mr851.1
Crystal system, space groupHexagonal, P63/m
Temperature (K)295
a, c (Å)10.6768 (3), 3.6566 (1)
V3)360.99 (2)
Z2
Radiation typeSynchrotron
µ (mm1)14.5
Specimen shape, size (mm)Cylinder, 0.5 × 0.5
Data collection
DiffractometerESRF ID15B
diffractometer
Specimen mountingLithiumborate glass capillary 0.5 mm diameter
Data collection modeTransmission
Scan methodEnergy dispersive
2θ values (°)2θfixed = ?
Refinement
R factors and goodness of fitRp = 0.026, Rwp = 0.042, Rexp = ?, χ2 = 2.592
No. of data points1707
No. of parameters22
No. of restraints?

Computer programs: Jana2000, FIT2D.

 

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