inorganic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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Nb1.30Cr0.70S5: a layered ternary mixed-metal sulfide

aDivision of Energy Systems Research and Department of Chemistry, Ajou University, Suwon 443-749, Republic of Korea
*Correspondence e-mail: hsyun@ajou.ac.kr

(Received 19 November 2008; accepted 8 December 2008; online 13 December 2008)

The new layered ternary sulfide, Nb1.30Cr0.70S5, niobium chromium penta­sulfide, is isostructural with the solid solution Nb1+xV1−xS5 and belongs to the FeNb3Se10 structure type. Each layer is composed of two unique chains of face-sharing [NbS8] bicapped trigonal prisms (m symmetry) and edge-sharing [MS6] (M= Nb, Cr) octa­hedra (m symmetry). One of the two metal sites is occupied by statistically disordered Nb and Cr atoms, with 0.3 and 0.7 occupancy, respectively. The chains are connected along the c axis, forming two-dimensional layers, which then stack on top of each other to complete the three dimensional structure. As a result, an undulating van der Waals gap is found between the layers.

Related literature

The title compound is isostructural with FeNb3Se10 (Meerschaut et al., 1981[Meerschaut, A., Gressier, P., Guemas, L. & Rouxel, J. (1981). Mater. Res. Bull. 16, 1035-1040.]), Cr1.70Nb2.30Se10 (Mori et al., 1984[Mori, T., Yokogawa, Y., Kobayashi, A., Sasaki, Y. & Kobayashi, H. (1984). Solid State Commun. 52, 653-658.]) and Nb1+xV1−xS5 (Yun et al., 2003[Yun, H., Ryu, G., Lee, S. & Hoffmann, R. (2003). Inorg. Chem. 42, 2253-2260.]). For the structure of a related niobium sulfide, see: Rijnsdorp & Jellinek (1978[Rijnsdorp, J. & Jellinek, F. (1978). J. Solid State Chem. 25, 325-328.]). For ionic radii, see: Shannon (1976[Shannon, R. D. (1976). Acta Cryst. A32, 751-767.]). For related literature and background, see: Kim & Yun (2002[Kim, C.-K. & Yun, H.-S. (2002). Acta Cryst. C58, i53-i54.]); Gelato & Parthé (1987[Gelato, L. M. & Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.]).

Experimental

Crystal data
  • Cr0.70Nb1.30S5

  • Mr = 317.48

  • Monoclinic, P 21 /m

  • a = 8.7938 (14) Å

  • b = 3.3638 (5) Å

  • c = 9.9565 (16) Å

  • β = 115.193 (3)°

  • V = 266.50 (7) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 5.98 mm−1

  • T = 150 (1) K

  • 0.45 × 0.11 × 0.10 mm

Data collection
  • Rigaku R-AXIS RAPID diffractometer

  • Absorption correction: numerical (NUMABS; Higashi, 2000[Higashi, T. (2000). NUMABS. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.442, Tmax = 0.543

  • 1979 measured reflections

  • 889 independent reflections

  • 795 reflections with I > 2σ(I)

  • Rint = 0.030

Refinement
  • R[F2 > 2σ(F2)] = 0.048

  • wR(F2) = 0.079

  • S = 1.18

  • 889 reflections

  • 44 parameters

  • Δρmax = 1.21 e Å−3

  • Δρmin = −1.49 e Å−3

Table 1
Selected geometric parameters (Å, °). M = Cr, Nb

Nb1—S1i 2.5067 (14)
Nb1—S3i 2.5265 (14)
Nb1—S4ii 2.5266 (14)
Nb1—S5 2.5814 (17)
Nb1—S1iii 2.6065 (17)
M—S2 2.328 (2)
M—S5i 2.4159 (15)
M—S2iv 2.4190 (15)
M—S1 2.4980 (19)
S3—S4 2.047 (2)
S1i—Nb1—S1ii 84.28 (6)
S1i—Nb1—S3i 89.97 (4)
S1ii—Nb1—S3i 153.23 (6)
S3i—Nb1—S3ii 83.47 (6)
S1i—Nb1—S4ii 158.17 (6)
S1ii—Nb1—S4ii 92.00 (4)
S3i—Nb1—S4ii 102.39 (5)
S3ii—Nb1—S4ii 47.79 (5)
S1i—Nb1—S5 78.25 (5)
S3i—Nb1—S5 126.13 (4)
S4ii—Nb1—S5 79.92 (5)
S1i—Nb1—S1iii 73.94 (5)
S3i—Nb1—S1iii 79.34 (5)
S4ii—Nb1—S1iii 125.68 (4)
S2—M—S5i 94.92 (6)
S5iM—S5ii 88.24 (7)
S2—M—S2iv 95.59 (6)
S5iM—S2iv 169.50 (7)
S5iiM—S2iv 90.87 (4)
S2ivM—S2v 88.10 (7)
S2—M—S1 175.11 (7)
S5iM—S1 81.60 (6)
S2ivM—S1 87.92 (5)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y, -z+1; (iii) x+1, y, z+1; (iv) -x, -y, -z+1; (v) -x, -y+1, -z+1.

Data collection: RAPID-AUTO (Rigaku, 2006[Rigaku (2006). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.]); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: locally modified version of ORTEP (Johnson, 1965[Johnson, C. K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National Laboratory, Tennessee, USA.]); software used to prepare material for publication: WinGX (Farrugia, 1999[Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.]).

Supporting information


Comment top

The title compound is isostructural with FeNb3Se10 (Meerschaut et al., 1981), Cr1.70Nb2.30Se10 (Mori et al., 1984), and the solid solution Nb1+xV1-xS5 (Yun et al., 2003).

A view down the b-axis of Nb1.30Cr0.70S5 shows the layered nature of the structure (Figure 1). Figure 2 shows that an individual layer is composed of two unique chains of face-sharing [NbS8] bicapped trigonal prisms and edge-sharing [MS6] (M= Nb, Cr) octahedra. The Nb atom is surrounded by six S atoms in a distorted trigonal-prismatic fashion. Atoms S1, S3, and S4 form an isosceles triangle, the S3—S4 distance (2.047 (2) Å) being much shorter than the other two (> 3.0 A). This short S3—S4 separation is typical of (S—S)2- pairs (Kim & Yun, 2002). The Nb atoms are further coordinated by two additional S atoms that cap two of the rectangular faces of the trigonal prism. The Nb—S distances, ranging from 2.507 (1) to 2.607 (2) Å, are in agreement with the usual Nb—S distances found in niobium sulfides such as NbS3 (Rijnsdorp & Jellinek, 1978). Longer Nb—S distances are observed for the capping S5 atoms. The Nb-centered bicapped trigonal prisms share their triangular faces to form a one-dimensional chain along the direction of the b-axis. Two of these chains are linked together by sharing two S1 atoms to form a double bicapped trigonal prismatic chain, [Nb2S8].

The M2 site, occupied by 30% of Nb and 70% of Cr, is surrounded by six S atoms in a distorted octahedral fashion. These octahedra then share their edges through atoms S2 and S5 to form a one-dimensional chain. Again, two octahedral chains are bound by sharing two S2 atoms and thus form a double chain, [M2S6]. In spite of the partial occupation of Nb, the M—S distances are in good agreement with that calculated from their ionic radii (2.455 Å, Shannon, 1976). This structural unit allows significant interchain zigzag metal–metal interactions, and an intermediate MM separation (3.190 (2) Å) is found. The intrachain MM distance, which is significantly longer than the interchain MM distance, is the same as the repeating unit along the b-axis (3.3638 (5) Å).

These double Nb and M-centered chains are condensed together through atoms S1 and S5, and a quadruple chain of composition [Nb2M2S12] is completed. Finally, these chains are connected along the c axis to form a two-dimensional layer, 2[NbMS5]. These layers then stack on top of each other to form the three-dimensional structure with an undulating van der Waals gap, as shown in Figure 1. There is no bonding interaction, only van der Waals forces, between these layers.

Related literature top

The title compound is isostructural with FeNb3Se10 (Meerschaut et al., 1981), Cr1.70Nb2.30Se10 (Mori et al., 1984), and Nb1+xV1-xS5 (Yun et al., 2003). For the structure of a related niobium sulfide, see: Rijnsdorp & Jellinek (1978). For ionic radii, see: Shannon (1976). For related literature and background, see: Kim & Yun (2002); Gelato & Parthé (1987).

Experimental top

The title compound, Nb1.30Cr0.70S5 was obtained from a reaction of Nb, Cr, and S in an elemental ratio of 1:1:5 in the presence of LiCl as flux. The mass ratio of reactants and flux was 1:3. The starting materials were placed in a fused-silica tube. The tube was evacuated to 0.133 Pa, sealed, and heated to 973 K at a rate of 80 K/hr, where it was kept for 7 days. The tube was cooled at a rate of 4 K/hr to 373 K and the furnace was shut off. Air- and water-stable black needle-shaped crystals were isolated after the flux was removed with water. Qualitative analysis of the crystals with an EDAX-equipped scanning electron microscope indicated the presence of Nb, Cr, and S. No other element was detected.

Refinement top

With the stoichiometric NbCrS5 model, the displacement parameters for the M2 site are significantly smaller than those of the other atoms, which suggests that this site may be shared by Cr and Nb atoms. The positional and anisotropic displacement parameters (ADPs) of Nb and Cr in this site are equated by constraints. The result of the refinement was improved significantly by introducing the disordered model, and the displacement parameters became more plausible. The best fit was found when the M2 site was refined with site occupancy factors (s.o.f.) of 30% for Nb and 70% for Cr. With the composition established, the s.o.f.'s were fixed and the data were finally corrected for absorption with the use of the numerical method. The structure was standardized by means of the program STRUCTURE TIDY (Gelato & Parthé, 1987).

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2006); cell refinement: RAPID-AUTO (Rigaku, 2006); data reduction: RAPID-AUTO (Rigaku, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: locally modified version of ORTEP (Johnson, 1965); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top
[Figure 1] Fig. 1. A perspective view of Nb1.30Cr0.70S5 down the b axis showing the stacking of the layers. The M site is occupied by statistically disordered Nb(30%) and Cr(70%) atoms. Filled, gray, and open circles represent Nb, M(Nb or Cr), and S atoms, repectively. Displacement ellipsoids are drawn at the 90% probability level. [Symmetry code: (i) 1 - x, 1/2 + y, 1 - z.]
[Figure 2] Fig. 2. View of Nb1.30Cr0.70S5 along the a axis, showing the individual layer and the coordination around the metal atoms.
Chromium Niobium Sulfide top
Crystal data top
Cr0.70Nb1.30S5F(000) = 300
Mr = 317.48Dx = 3.956 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybCell parameters from 3442 reflections
a = 8.7938 (14) Åθ = 3.2–27.5°
b = 3.3638 (5) ŵ = 5.98 mm1
c = 9.9565 (16) ÅT = 150 K
β = 115.193 (3)°Needle, black
V = 266.50 (7) Å30.45 × 0.11 × 0.10 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
795 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 30.0°, θmin = 2.3°
Absorption correction: numerical
(NUMABS; Higashi, 2000)
h = 129
Tmin = 0.442, Tmax = 0.543k = 43
1979 measured reflectionsl = 1314
889 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.048Secondary atom site location: difference Fourier map
wR(F2) = 0.079 w = 1/[σ2(Fo2) + (0.0234P)2 + 1.143P]
where P = (Fo2 + 2Fc2)/3
S = 1.18(Δ/σ)max < 0.001
889 reflectionsΔρmax = 1.21 e Å3
44 parametersΔρmin = 1.49 e Å3
Crystal data top
Cr0.70Nb1.30S5V = 266.50 (7) Å3
Mr = 317.48Z = 2
Monoclinic, P21/mMo Kα radiation
a = 8.7938 (14) ŵ = 5.98 mm1
b = 3.3638 (5) ÅT = 150 K
c = 9.9565 (16) Å0.45 × 0.11 × 0.10 mm
β = 115.193 (3)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer
889 independent reflections
Absorption correction: numerical
(NUMABS; Higashi, 2000)
795 reflections with I > 2σ(I)
Tmin = 0.442, Tmax = 0.543Rint = 0.030
1979 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04844 parameters
wR(F2) = 0.0790 restraints
S = 1.18Δρmax = 1.21 e Å3
889 reflectionsΔρmin = 1.49 e Å3
Special details top

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nb10.77552 (8)0.250.86289 (6)0.00665 (17)
Nb20.06914 (12)0.250.40161 (11)0.0124 (2)0.3
Cr20.06914 (12)0.250.40161 (11)0.0124 (2)0.7
S10.0113 (2)0.250.13327 (17)0.0057 (3)
S20.1474 (2)0.250.65632 (18)0.0082 (3)
S30.3415 (2)0.250.01649 (18)0.0080 (3)
S40.4604 (2)0.250.24351 (18)0.0080 (3)
S50.7293 (2)0.250.58889 (17)0.0066 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nb10.0057 (3)0.0112 (4)0.0035 (3)00.0024 (2)0
Nb20.0076 (4)0.0097 (5)0.0169 (5)00.0023 (4)0
Cr20.0076 (4)0.0097 (5)0.0169 (5)00.0023 (4)0
S10.0078 (7)0.0052 (8)0.0042 (7)00.0027 (6)0
S20.0104 (8)0.0070 (9)0.0082 (7)00.0050 (6)0
S30.0121 (8)0.0049 (9)0.0073 (7)00.0045 (6)0
S40.0105 (8)0.0061 (9)0.0058 (7)00.0020 (6)0
S50.0087 (7)0.0067 (8)0.0060 (7)00.0046 (6)0
Geometric parameters (Å, º) top
Nb1—S1i2.5067 (14)M—Miv3.1898 (18)
Nb1—S1ii2.5067 (14)S1—Nb1i2.5067 (14)
Nb1—S3i2.5265 (14)S1—Nb1ii2.5067 (14)
Nb1—S3ii2.5265 (14)S1—Nb1vi2.6065 (16)
Nb1—S4ii2.5266 (14)S2—Miv2.4190 (15)
Nb1—S4i2.5266 (14)S2—Nb2v2.4190 (15)
Nb1—S52.5814 (17)S3—S42.047 (2)
Nb1—S1iii2.6065 (17)S3—Nb1i2.5265 (14)
M—S22.328 (2)S3—Nb1ii2.5265 (14)
M—S5i2.4159 (15)S4—Nb1ii2.5266 (14)
M—S5ii2.4159 (15)S4—Nb1i2.5266 (14)
M—S2iv2.4190 (15)S5—Mi2.4159 (15)
M—S2v2.4190 (15)S5—Cr2ii2.4159 (15)
M—S12.4980 (19)S5—Mii2.4159 (15)
M—Mv3.1898 (18)
S1i—Nb1—S1ii84.28 (6)S2iv—M—S2v88.10 (7)
S1i—Nb1—S3i89.97 (4)S2—M—S1175.11 (7)
S1ii—Nb1—S3i153.23 (6)S5i—M—S181.60 (6)
S1i—Nb1—S3ii153.23 (6)S5ii—M—S181.60 (6)
S1ii—Nb1—S3ii89.97 (4)S2iv—M—S187.92 (5)
S3i—Nb1—S3ii83.47 (6)S2v—M—S187.92 (5)
S1i—Nb1—S4ii158.17 (6)S2—M—Mv49.01 (4)
S1ii—Nb1—S4ii92.00 (4)S5i—M—Mv94.25 (4)
S3i—Nb1—S4ii102.39 (5)S5ii—M—Mv143.92 (6)
S3ii—Nb1—S4ii47.79 (5)S2iv—M—Mv92.63 (6)
S1i—Nb1—S4i92.00 (4)S2v—M—Mv46.58 (4)
S1ii—Nb1—S4i158.17 (6)S1—M—Mv134.40 (5)
S3i—Nb1—S4i47.79 (5)S2—M—Miv49.01 (4)
S3ii—Nb1—S4i102.39 (5)S5i—M—Miv143.92 (6)
S4ii—Nb1—S4i83.47 (6)S5ii—M—Miv94.25 (4)
S1i—Nb1—S578.25 (5)S2iv—M—Miv46.58 (4)
S1ii—Nb1—S578.25 (5)S2v—M—Miv92.63 (6)
S3i—Nb1—S5126.13 (4)S1—M—Miv134.40 (5)
S3ii—Nb1—S5126.13 (4)Mv—M—Miv63.64 (4)
S4ii—Nb1—S579.92 (5)M—S1—Nb1i99.97 (5)
S4i—Nb1—S579.92 (5)M—S1—Nb1ii99.97 (5)
S1i—Nb1—S1iii73.94 (5)Nb1i—S1—Nb1ii84.28 (6)
S1ii—Nb1—S1iii73.94 (5)M—S1—Nb1vi144.58 (8)
S3i—Nb1—S1iii79.34 (5)Nb1i—S1—Nb1vi106.06 (5)
S3ii—Nb1—S1iii79.34 (5)Nb1ii—S1—Nb1vi106.06 (5)
S4ii—Nb1—S1iii125.68 (4)M—S2—Miv84.41 (6)
S4i—Nb1—S1iii125.68 (4)M—S2—Mv84.41 (6)
S5—Nb1—S1iii142.16 (6)Miv—S2—Mv88.10 (7)
S2—M—S5i94.92 (6)S4—S3—Nb1i66.11 (6)
S2—M—S5ii94.92 (6)S4—S3—Nb1ii66.11 (6)
S5i—M—S5ii88.24 (7)Nb1i—S3—Nb1ii83.47 (6)
S2—M—S2iv95.59 (6)S3—S4—Nb1ii66.10 (6)
S5i—M—S2iv169.50 (7)S3—S4—Nb1i66.10 (6)
S5ii—M—S2iv90.87 (4)Nb1ii—S4—Nb1i83.47 (6)
S2—M—S2v95.59 (6)Mi—S5—Mii88.24 (7)
S5i—M—S2v90.87 (4)Mi—S5—Nb1100.12 (5)
S5ii—M—S2v169.50 (7)Mii—S5—Nb1100.12 (5)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1; (iii) x+1, y, z+1; (iv) x, y, z+1; (v) x, y+1, z+1; (vi) x1, y, z1.

Experimental details

Crystal data
Chemical formulaCr0.70Nb1.30S5
Mr317.48
Crystal system, space groupMonoclinic, P21/m
Temperature (K)150
a, b, c (Å)8.7938 (14), 3.3638 (5), 9.9565 (16)
β (°) 115.193 (3)
V3)266.50 (7)
Z2
Radiation typeMo Kα
µ (mm1)5.98
Crystal size (mm)0.45 × 0.11 × 0.10
Data collection
DiffractometerRigaku R-AXIS RAPID
diffractometer
Absorption correctionNumerical
(NUMABS; Higashi, 2000)
Tmin, Tmax0.442, 0.543
No. of measured, independent and
observed [I > 2σ(I)] reflections
1979, 889, 795
Rint0.030
(sin θ/λ)max1)0.703
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.079, 1.18
No. of reflections889
No. of parameters44
Δρmax, Δρmin (e Å3)1.21, 1.49

Computer programs: RAPID-AUTO (Rigaku, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), locally modified version of ORTEP (Johnson, 1965), WinGX (Farrugia, 1999).

Selected geometric parameters (Å, º) top
Nb1—S1i2.5067 (14)M—S22.328 (2)
Nb1—S3i2.5265 (14)M—S5i2.4159 (15)
Nb1—S4ii2.5266 (14)M—S2iv2.4190 (15)
Nb1—S52.5814 (17)M—S12.4980 (19)
Nb1—S1iii2.6065 (17)S3—S42.047 (2)
S1i—Nb1—S1ii84.28 (6)S3i—Nb1—S1iii79.34 (5)
S1i—Nb1—S3i89.97 (4)S4ii—Nb1—S1iii125.68 (4)
S1ii—Nb1—S3i153.23 (6)S2—M—S5i94.92 (6)
S3i—Nb1—S3ii83.47 (6)S5i—M—S5ii88.24 (7)
S1i—Nb1—S4ii158.17 (6)S2—M—S2iv95.59 (6)
S1ii—Nb1—S4ii92.00 (4)S5i—M—S2iv169.50 (7)
S3i—Nb1—S4ii102.39 (5)S5ii—M—S2iv90.87 (4)
S3ii—Nb1—S4ii47.79 (5)S2iv—M—S2v88.10 (7)
S1i—Nb1—S578.25 (5)S2—M—S1175.11 (7)
S3i—Nb1—S5126.13 (4)S5i—M—S181.60 (6)
S4ii—Nb1—S579.92 (5)S2iv—M—S187.92 (5)
S1i—Nb1—S1iii73.94 (5)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1; (iii) x+1, y, z+1; (iv) x, y, z+1; (v) x, y+1, z+1.
 

Acknowledgements

This work was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2007–412-J04001). Use was made of the X-ray facilities supported by Ajou University.

References

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