Tetra­potassium barium bis­[tetra­thio­vanadate(V)], K4Ba[VS4]2

Huang, F.Q.; Yao, J.; Ibers, J.A.

doi:10.1107/S160053680604133X

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Tetrapotassium barium bis[tetrathiovanadate(V)], K₄Ba[VS₄]₂

F. Q. Huang, J. Yao and J. A. Ibers

The title compound, K₄Ba[VS₄]₂, has been synthesized by the reaction of V and S in a K₂S/BaS flux at 723 K. Its crystal structure is of the K₄Eu[PS₄]₂ structure type and comprises isolated tetrahedral [VS₄]^3- anions separated by K⁺ and Ba²⁺ cations. The site symmetries of the atoms Ba, K1, K2, V, S1, S2, and S3 are 222, .2., ..m, ..m, ..m, 1, and ..m, respectively.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604133X/wm2058sup1.cif Contains datablocks K~4~BaV~2~S~8~, I
	Structure factor file (CIF format) https://doi.org/10.1107/S160053680604133X/wm2058Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (V-S) = 0.001 Å
R factor = 0.024
wR factor = 0.065
Data-to-parameter ratio = 25.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       5.20

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

Tetrapotassium barium bis(tetrathiovanadate(V)) top

Crystal data top

BaK₄S₈V₂	F(000) = 1224
M_r = 652.10	D_x = 2.664 Mg m⁻³
Orthorhombic, Ibam	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2 2c	Cell parameters from 7076 reflections
a = 8.9553 (4) Å	θ = 2.2–28.8°
b = 18.3506 (9) Å	µ = 5.54 mm⁻¹
c = 9.8947 (5) Å	T = 153 K
V = 1626.05 (14) Å³	Needle, black
Z = 4	0.31 × 0.04 × 0.04 mm

Data collection top

Bruker SMART-1000 CCD diffractometer	1083 independent reflections
Radiation source: fine-focus sealed tube	1022 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.026
ω scans	θ_max = 28.8°, θ_min = 2.2°
Absorption correction: numerical (SHELXTL; Sheldrick, 2003)	h = −12→12
T_min = 0.307, T_max = 0.820	k = −24→24
9545 measured reflections	l = −13→13

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.024	Secondary atom site location: difference Fourier map
wR(F²) = 0.065	w = 1/[σ²(F_o²) + (0.03P)²] where P = (F_o² + 2F_c²)/3
S = 1.66	(Δ/σ)_max = 0.009
1083 reflections	Δρ_max = 3.41 e Å⁻³
42 parameters	Δρ_min = −0.66 e Å⁻³

Special details top

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

	x	y	z	U_iso*/U_eq
Ba	0.0000	0.0000	0.2500	0.01063 (11)
K1	0.0000	0.24820 (5)	0.2500	0.01896 (19)
K2	0.37445 (7)	0.07678 (4)	0.0000	0.01609 (17)
V	0.29107 (5)	0.36570 (3)	0.0000	0.00926 (14)
S1	0.02613 (8)	0.10738 (4)	0.0000	0.01137 (17)
S2	0.30902 (6)	0.08823 (3)	0.32221 (6)	0.01648 (15)
S3	0.26728 (9)	0.24985 (4)	0.0000	0.01597 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba	0.01071 (17)	0.01179 (17)	0.00940 (17)	0.000	0.000	0.000
K1	0.0204 (4)	0.0217 (4)	0.0147 (4)	0.000	−0.0050 (2)	0.000
K2	0.0122 (3)	0.0207 (4)	0.0153 (3)	0.0007 (3)	0.000	0.000
V	0.0081 (3)	0.0113 (3)	0.0083 (3)	−0.00037 (17)	0.000	0.000
S1	0.0091 (3)	0.0130 (4)	0.0120 (4)	−0.0001 (3)	0.000	0.000
S2	0.0131 (3)	0.0235 (3)	0.0129 (3)	−0.0024 (2)	0.0030 (2)	−0.00528 (19)
S3	0.0169 (4)	0.0115 (4)	0.0195 (4)	−0.0028 (3)	0.000	0.000

Geometric parameters (Å, º) top

Ba—S1ⁱ	3.1713 (5)	K2—S2^xi	3.3427 (8)
Ba—S1ⁱⁱ	3.1713 (5)	K2—S2^xii	3.3427 (8)
Ba—S1ⁱⁱⁱ	3.1713 (5)	K2—S2^xiii	3.5507 (9)
Ba—S1	3.1713 (5)	K2—S2^v	3.5507 (9)
Ba—S2	3.2848 (6)	K2—K2^xiv	3.6053 (13)
Ba—S2^iv	3.2849 (6)	K2—V^xv	3.8774 (8)
Ba—S2ⁱⁱ	3.2849 (6)	K2—K1^vi	4.2068 (9)
Ba—S2^v	3.2849 (6)	K2—K1^xvi	4.2068 (9)
Ba—V^vi	3.9615 (4)	V—S3	2.1366 (9)
Ba—V^vii	3.9615 (4)	V—S2^xvi	2.1477 (6)
Ba—V^viii	3.9615 (4)	V—S2^vi	2.1477 (6)
Ba—V^ix	3.9615 (4)	V—S1^xv	2.1622 (9)
K1—S3^viii	3.2347 (5)	V—K1^xvi	3.7402 (6)
K1—S3^vi	3.2347 (5)	V—K1^vi	3.7402 (6)
K1—S3	3.4423 (6)	V—K2^viii	3.8774 (8)
K1—S3ⁱⁱ	3.4423 (6)	V—Ba^vi	3.9615 (4)
K1—S2^vi	3.5278 (9)	V—Ba^xvii	3.9615 (4)
K1—S2^viii	3.5278 (9)	S1—V^viii	2.1622 (9)
K1—S1	3.5849 (9)	S1—Baⁱ	3.1713 (5)
K1—S1ⁱⁱ	3.5849 (9)	S1—K1^x	3.5849 (9)
K1—V^viii	3.7401 (6)	S2—V^vi	2.1478 (6)
K1—V^vi	3.7401 (6)	S2—K2^xi	3.3427 (8)
K1—K2^vi	4.2068 (9)	S2—K1^vi	3.5278 (9)
K1—K2^viii	4.2068 (9)	S2—K2ⁱⁱⁱ	3.5506 (9)
K2—S1	3.1694 (10)	S3—K1^vi	3.2347 (5)
K2—S2	3.2484 (6)	S3—K1^xvi	3.2347 (5)
K2—S2^x	3.2484 (6)	S3—K1^x	3.4423 (6)
K2—S3	3.3177 (10)

S1ⁱ—Ba—S1ⁱⁱ	171.54 (3)	S2^x—K2—S2^xi	131.71 (2)
S1ⁱ—Ba—S1ⁱⁱⁱ	103.17 (2)	S3—K2—S2^xi	100.67 (2)
S1ⁱⁱ—Ba—S1ⁱⁱⁱ	77.47 (2)	S1—K2—S2^xii	145.432 (15)
S1ⁱ—Ba—S1	77.47 (2)	S2—K2—S2^xii	131.71 (2)
S1ⁱⁱ—Ba—S1	103.17 (2)	S2^x—K2—S2^xii	68.432 (16)
S1ⁱⁱⁱ—Ba—S1	171.54 (3)	S3—K2—S2^xii	100.67 (2)
S1ⁱ—Ba—S2	122.555 (16)	S2^xi—K2—S2^xii	63.51 (2)
S1ⁱⁱ—Ba—S2	65.558 (17)	S1—K2—S2^xiii	89.35 (2)
S1ⁱⁱⁱ—Ba—S2	94.268 (17)	S2—K2—S2^xiii	120.77 (2)
S1—Ba—S2	78.535 (17)	S2^x—K2—S2^xiii	62.557 (18)
S1ⁱ—Ba—S2^iv	78.535 (17)	S3—K2—S2^xiii	140.231 (19)
S1ⁱⁱ—Ba—S2^iv	94.268 (17)	S2^xi—K2—S2^xiii	117.02 (2)
S1ⁱⁱⁱ—Ba—S2^iv	65.557 (17)	S2^xii—K2—S2^xiii	86.148 (19)
S1—Ba—S2^iv	122.556 (16)	S1—K2—S2^v	89.35 (2)
S2—Ba—S2^iv	154.872 (19)	S2—K2—S2^v	62.556 (18)
S1ⁱ—Ba—S2ⁱⁱ	94.268 (17)	S2^x—K2—S2^v	120.77 (2)
S1ⁱⁱ—Ba—S2ⁱⁱ	78.535 (17)	S3—K2—S2^v	140.231 (19)
S1ⁱⁱⁱ—Ba—S2ⁱⁱ	122.556 (16)	S2^xi—K2—S2^v	86.148 (19)
S1—Ba—S2ⁱⁱ	65.558 (17)	S2^xii—K2—S2^v	117.02 (2)
S2—Ba—S2ⁱⁱ	120.94 (2)	S2^xiii—K2—S2^v	59.40 (2)
S2^iv—Ba—S2ⁱⁱ	65.20 (2)	S1—K2—K2^xiv	138.79 (3)
S1ⁱ—Ba—S2^v	65.557 (17)	S2—K2—K2^xiv	99.383 (16)
S1ⁱⁱ—Ba—S2^v	122.556 (16)	S2^x—K2—K2^xiv	99.384 (16)
S1ⁱⁱⁱ—Ba—S2^v	78.535 (17)	S3—K2—K2^xiv	158.23 (3)
S1—Ba—S2^v	94.268 (17)	S2^xi—K2—K2^xiv	61.329 (19)
S2—Ba—S2^v	65.20 (2)	S2^xii—K2—K2^xiv	61.329 (19)
S2^iv—Ba—S2^v	120.94 (2)	S2^xiii—K2—K2^xiv	55.689 (18)
S2ⁱⁱ—Ba—S2^v	154.872 (19)	S2^v—K2—K2^xiv	55.689 (18)
S1ⁱ—Ba—V^vi	155.298 (15)	S1—K2—V^xv	154.00 (3)
S1ⁱⁱ—Ba—V^vi	32.988 (15)	S2—K2—V^xv	98.973 (15)
S1ⁱⁱⁱ—Ba—V^vi	82.220 (14)	S2^x—K2—V^xv	98.973 (15)
S1—Ba—V^vi	93.764 (13)	S3—K2—V^xv	91.02 (2)
S2—Ba—V^vi	32.823 (11)	S2^xi—K2—V^xv	33.583 (11)
S2^iv—Ba—V^vi	124.659 (11)	S2^xii—K2—V^xv	33.583 (12)
S2ⁱⁱ—Ba—V^vi	103.126 (13)	S2^xiii—K2—V^xv	113.013 (18)
S2^v—Ba—V^vi	92.555 (12)	S2^v—K2—V^xv	113.013 (19)
S1ⁱ—Ba—V^vii	32.988 (15)	K2^xiv—K2—V^xv	67.21 (2)
S1ⁱⁱ—Ba—V^vii	155.298 (15)	S1—K2—K1^vi	97.341 (19)
S1ⁱⁱⁱ—Ba—V^vii	93.764 (13)	S2—K2—K1^vi	54.672 (13)
S1—Ba—V^vii	82.220 (14)	S2^x—K2—K1^vi	125.17 (2)
S2—Ba—V^vii	92.554 (12)	S3—K2—K1^vi	49.196 (14)
S2^iv—Ba—V^vii	103.126 (13)	S2^xi—K2—K1^vi	54.263 (14)
S2ⁱⁱ—Ba—V^vii	124.659 (12)	S2^xii—K2—K1^vi	91.996 (18)
S2^v—Ba—V^vii	32.822 (11)	S2^xiii—K2—K1^vi	170.57 (2)
V^vi—Ba—V^vii	123.633 (14)	S2^v—K2—K1^vi	113.819 (12)
S1ⁱ—Ba—V^viii	82.220 (14)	K2^xiv—K2—K1^vi	115.47 (2)
S1ⁱⁱ—Ba—V^viii	93.764 (13)	V^xv—K2—K1^vi	62.291 (11)
S1ⁱⁱⁱ—Ba—V^viii	155.298 (14)	S1—K2—K1^xvi	97.341 (19)
S1—Ba—V^viii	32.988 (15)	S2—K2—K1^xvi	125.17 (2)
S2—Ba—V^viii	103.127 (13)	S2^x—K2—K1^xvi	54.671 (13)
S2^iv—Ba—V^viii	92.555 (12)	S3—K2—K1^xvi	49.196 (14)
S2ⁱⁱ—Ba—V^viii	32.822 (11)	S2^xi—K2—K1^xvi	91.996 (18)
S2^v—Ba—V^viii	124.659 (12)	S2^xii—K2—K1^xvi	54.263 (14)
V^vi—Ba—V^viii	103.060 (13)	S2^xiii—K2—K1^xvi	113.819 (12)
V^vii—Ba—V^viii	102.719 (10)	S2^v—K2—K1^xvi	170.57 (2)
S1ⁱ—Ba—V^ix	93.764 (13)	K2^xiv—K2—K1^xvi	115.47 (2)
S1ⁱⁱ—Ba—V^ix	82.220 (14)	V^xv—K2—K1^xvi	62.291 (11)
S1ⁱⁱⁱ—Ba—V^ix	32.988 (15)	K1^vi—K2—K1^xvi	72.032 (18)
S1—Ba—V^ix	155.298 (15)	S3—V—S2^xvi	110.49 (2)
S2—Ba—V^ix	124.659 (12)	S3—V—S2^vi	110.49 (2)
S2^iv—Ba—V^ix	32.822 (11)	S2^xvi—V—S2^vi	109.98 (4)
S2ⁱⁱ—Ba—V^ix	92.555 (12)	S3—V—S1^xv	108.93 (4)
S2^v—Ba—V^ix	103.126 (13)	S2^xvi—V—S1^xv	108.45 (2)
V^vi—Ba—V^ix	102.719 (9)	S2^vi—V—S1^xv	108.45 (2)
V^vii—Ba—V^ix	103.060 (13)	S3—V—K1^xvi	59.59 (2)
V^viii—Ba—V^ix	123.633 (14)	S2^xvi—V—K1^xvi	83.514 (19)
S3^viii—K1—S3^vi	178.73 (4)	S2^vi—V—K1^xvi	166.04 (2)
S3^viii—K1—S3	84.166 (4)	S1^xv—V—K1^xvi	68.94 (2)
S3^vi—K1—S3	95.823 (4)	S3—V—K1^vi	59.59 (2)
S3^viii—K1—S3ⁱⁱ	95.823 (4)	S2^xvi—V—K1^vi	166.04 (2)
S3^vi—K1—S3ⁱⁱ	84.166 (4)	S2^vi—V—K1^vi	83.514 (19)
S3—K1—S3ⁱⁱ	178.99 (4)	S1^xv—V—K1^vi	68.94 (2)
S3^viii—K1—S2^vi	98.51 (2)	K1^xvi—V—K1^vi	82.811 (17)
S3^vi—K1—S2^vi	80.395 (19)	S3—V—K2^viii	100.07 (3)
S3—K1—S2^vi	60.650 (17)	S2^xvi—V—K2^viii	59.420 (19)
S3ⁱⁱ—K1—S2^vi	118.37 (3)	S2^vi—V—K2^viii	59.420 (19)
S3^viii—K1—S2^viii	80.395 (19)	S1^xv—V—K2^viii	151.00 (3)
S3^vi—K1—S2^viii	98.51 (2)	K1^xvi—V—K2^viii	129.308 (10)
S3—K1—S2^viii	118.37 (3)	K1^vi—V—K2^viii	129.308 (10)
S3ⁱⁱ—K1—S2^viii	60.650 (17)	S3—V—Ba^vi	131.767 (16)
S2^vi—K1—S2^viii	63.39 (2)	S2^xvi—V—Ba^vi	117.63 (2)
S3^viii—K1—S1	61.469 (17)	S2^vi—V—Ba^vi	55.999 (17)
S3^vi—K1—S1	119.58 (3)	S1^xv—V—Ba^vi	52.992 (15)
S3—K1—S1	57.661 (17)	K1^xvi—V—Ba^vi	121.627 (14)
S3ⁱⁱ—K1—S1	123.20 (3)	K1^vi—V—Ba^vi	72.447 (13)
S2^vi—K1—S1	116.225 (14)	K2^viii—V—Ba^vi	106.567 (13)
S2^viii—K1—S1	141.696 (15)	S3—V—Ba^xvii	131.767 (16)
S3^viii—K1—S1ⁱⁱ	119.58 (3)	S2^xvi—V—Ba^xvii	55.999 (17)
S3^vi—K1—S1ⁱⁱ	61.468 (17)	S2^vi—V—Ba^xvii	117.63 (2)
S3—K1—S1ⁱⁱ	123.20 (3)	S1^xv—V—Ba^xvii	52.992 (15)
S3ⁱⁱ—K1—S1ⁱⁱ	57.661 (17)	K1^xvi—V—Ba^xvii	72.447 (13)
S2^vi—K1—S1ⁱⁱ	141.696 (15)	K1^vi—V—Ba^xvii	121.627 (14)
S2^viii—K1—S1ⁱⁱ	116.225 (14)	K2^viii—V—Ba^xvii	106.567 (13)
S1—K1—S1ⁱⁱ	87.75 (3)	Ba^vi—V—Ba^xvii	77.281 (10)
S3^viii—K1—V^viii	34.726 (15)	V^viii—S1—K2	177.00 (4)
S3^vi—K1—V^viii	146.54 (3)	V^viii—S1—Baⁱ	94.02 (2)
S3—K1—V^viii	82.962 (14)	K2—S1—Baⁱ	87.853 (19)
S3ⁱⁱ—K1—V^viii	97.605 (15)	V^viii—S1—Ba	94.02 (2)
S2^vi—K1—V^viii	125.736 (13)	K2—S1—Ba	87.853 (19)
S2^viii—K1—V^viii	111.527 (13)	Baⁱ—S1—Ba	102.53 (2)
S1—K1—V^viii	34.253 (15)	V^viii—S1—K1	76.81 (2)
S1ⁱⁱ—K1—V^viii	91.20 (2)	K2—S1—K1	101.068 (18)
S3^viii—K1—V^vi	146.54 (3)	Baⁱ—S1—K1	168.91 (3)
S3^vi—K1—V^vi	34.726 (15)	Ba—S1—K1	84.540 (11)
S3—K1—V^vi	97.605 (16)	V^viii—S1—K1^x	76.81 (2)
S3ⁱⁱ—K1—V^vi	82.962 (14)	K2—S1—K1^x	101.068 (18)
S2^vi—K1—V^vi	111.527 (14)	Baⁱ—S1—K1^x	84.540 (11)
S2^viii—K1—V^vi	125.736 (13)	Ba—S1—K1^x	168.91 (3)
S1—K1—V^vi	91.20 (2)	K1—S1—K1^x	87.26 (3)
S1ⁱⁱ—K1—V^vi	34.253 (15)	V^vi—S2—K2	154.77 (3)
V^viii—K1—V^vi	112.05 (3)	V^vi—S2—Ba	91.18 (2)
S3^viii—K1—K2^vi	127.84 (3)	K2—S2—Ba	84.641 (18)
S3^vi—K1—K2^vi	50.928 (17)	V^vi—S2—K2^xi	87.00 (2)
S3—K1—K2^vi	103.297 (19)	K2—S2—K2^xi	111.069 (16)
S3ⁱⁱ—K1—K2^vi	75.912 (17)	Ba—S2—K2^xi	142.93 (2)
S2^vi—K1—K2^vi	48.699 (14)	V^vi—S2—K1^vi	91.91 (2)
S2^viii—K1—K2^vi	50.276 (16)	K2—S2—K1^vi	76.630 (17)
S1—K1—K2^vi	159.817 (15)	Ba—S2—K1^vi	141.60 (2)
S1ⁱⁱ—K1—K2^vi	99.323 (12)	K2^xi—S2—K1^vi	75.459 (16)
V^viii—K1—K2^vi	161.67 (2)	V^vi—S2—K2ⁱⁱⁱ	89.93 (2)
V^vi—K1—K2^vi	84.493 (11)	K2—S2—K2ⁱⁱⁱ	113.663 (19)
S3^viii—K1—K2^viii	50.928 (17)	Ba—S2—K2ⁱⁱⁱ	80.007 (16)
S3^vi—K1—K2^viii	127.84 (3)	K2^xi—S2—K2ⁱⁱⁱ	62.98 (2)
S3—K1—K2^viii	75.911 (16)	K1^vi—S2—K2ⁱⁱⁱ	138.24 (2)
S3ⁱⁱ—K1—K2^viii	103.298 (19)	V—S3—K1^vi	85.69 (2)
S2^vi—K1—K2^viii	50.276 (16)	V—S3—K1^xvi	85.69 (2)
S2^viii—K1—K2^viii	48.699 (14)	K1^vi—S3—K1^xvi	99.76 (2)
S1—K1—K2^viii	99.323 (12)	V—S3—K2	157.46 (4)
S1ⁱⁱ—K1—K2^viii	159.817 (15)	K1^vi—S3—K2	79.87 (2)
V^viii—K1—K2^viii	84.493 (11)	K1^xvi—S3—K2	79.87 (2)
V^vi—K1—K2^viii	161.67 (2)	V—S3—K1^x	94.48 (3)
K2^vi—K1—K2^viii	80.47 (2)	K1^vi—S3—K1^x	176.05 (2)
S1—K2—S2	79.107 (15)	K1^xvi—S3—K1^x	84.177 (4)
S1—K2—S2^x	79.107 (15)	K2—S3—K1^x	101.11 (2)
S2—K2—S2^x	157.91 (3)	V—S3—K1	94.48 (3)
S1—K2—S3	62.98 (2)	K1^vi—S3—K1	84.177 (4)
S2—K2—S3	83.451 (16)	K1^xvi—S3—K1	176.05 (2)
S2^x—K2—S3	83.449 (16)	K2—S3—K1	101.11 (2)
S1—K2—S2^xi	145.432 (15)	K1^x—S3—K1	91.880 (19)
S2—K2—S2^xi	68.432 (16)

Symmetry codes: (i) −x, −y, −z; (ii) −x, y, −z+1/2; (iii) x, −y, z+1/2; (iv) −x, −y, z; (v) x, −y, −z+1/2; (vi) −x+1/2, −y+1/2, −z+1/2; (vii) −x+1/2, y−1/2, −z; (viii) x−1/2, −y+1/2, z; (ix) x−1/2, y−1/2, z+1/2; (x) x, y, −z; (xi) −x+1, y, −z+1/2; (xii) −x+1, y, z−1/2; (xiii) x, −y, z−1/2; (xiv) −x+1, −y, −z; (xv) x+1/2, −y+1/2, z; (xvi) −x+1/2, −y+1/2, z−1/2; (xvii) x+1/2, y+1/2, z−1/2.

Ranges of V—S distances (Å) and S—V—S angles (°) in inorganic structures containing the [VS₄]^3- anion top

Compound	V-S	S-V-S	V Sym^a
Cu₃[VS₄]^b	2.219^c	109.47	-43m
K₄Ba[VS₄]₂^d	2.137 (1)-2.162 (1)	108.45 (2)-110.49 (2)	222
Cs₂Ag[VS₄]^e	2.176 (2)	106.98 (7)-113.59 (6)	222
K₂Ag[VS₄]^f	2.178 (1)	106.2 (1)-114.4 (1)	222
Rb₂Ag[VS₄]^f	2.177 (1)	106.5 (1)-114.1 (1)	222
K₂Cu[VS₄]^g	2.177 (1)	108.6 (1)-110.1 (1)	222
Rb₂Cu[VS₄]^h	2.1739 (7)	109.03 (4)-109.78 (4)	222
KCu₂[VS₄]ⁱ	2.146-2.233^c	109.19-109.93	m
KCu₂[VS₄]^j	2.147-2.229^c	109.07-109.87	m
RbCu₂[VS₄]^k	2.153 (7)-2.232 (5)	109.05 (12)-109.9 (3)	m
K₃[VS₄]^g	2.147 (2)-2.163 (3)	108.8 (1)-111.8 (1)	m
Rb₃[VS₄]^l	2.148 (2)-2.166 (2)	108.69 (5)-111.76 (7)	m
Cs₃[VS₄]^l	2.141 (1)-2.170 (1)	108.54 (4)-111.86 (6)	m
NaBa[VS₄]^m	2.127 (1)-2.166 (2)	107.31 (6)-111.23 (6)	1
Na₃[VS₄]ⁿ	2.134 (1)-2.163 (1)	108.8 (0)-110.8 (1)	1

Notes: (a) site symmetry of V; (b) Mujica et al., 1998;(c) s.u. not given; (d) this work; (e) Tillinski et al., 1998; (f) Bensch & Dürichen, 1996; (g) Dürichen & Bensch, 1996; (h) Rumpf et al., 1997; (i) Peters et al., 1996; (j) Bensch et al., 1996; (k) Tillinski et al., 2001; (l) Emirdag-Eanes & Ibers, 2001; (m) Figueroa et al., 2000;(n) Klepp & Gabl, 1997.

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