A linear bridging angle in the pyrovanadate group within the crystal structure of Hg₂V₂Te₂O₁₁

The title compound, dimercury(II) divanadium(V) ditellurium(IV) undeca­oxide, Hg₂V₂Te₂O₁₁, is a new representative within the family of divalent oxovanadato(V)tellurates(IV). The anionic framework is made up of disphen­oidal [TeO₄] polyhedra that are linked by corner-sharing to two neighbouring pyrovanadate units, resulting in chains of six-membered rings propagating parallel to [10]. The bridging O atom of the pyrovanadate unit is located on an inversion centre, leading to a staggered conformation and a linear V—O—V angle between the two [VO₄] tetra­hedra. The anionic chains are connected by inter­jacent six-coordinate Hg²⁺ cations into a three-dimensional framework. The 5s² lone electron pair of the Te^IV atom is stereochemically active and protrudes into the free space of the chain links.

Computing details

Data collection: SMART (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT (Bruker, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ATOMS (Dowty, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Dimercury(II) divanadium(V) ditellurium(IV) undecaoxide

Crystal data

Hg2Te2V2O11	Z = 1
Mr = 934.26	F(000) = 398
Triclinic, P1	Dx = 5.996 Mg m^−3
a = 5.4000 (16) Å	Mo Kα radiation, λ = 0.71073 Å
b = 5.6093 (17) Å	Cell parameters from 2088 reflections
c = 9.132 (3) Å	θ = 3.7–30.9°
α = 80.688 (6)°	µ = 36.90 mm^−1
β = 72.990 (5)°	T = 293 K
γ = 80.080 (5)°	Block, light yellow
V = 258.73 (14) Å^3	0.24 × 0.22 × 0.12 mm

Data collection

Bruker SMART APEX CCD diffractometer	1515 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.022
ω–scans	θmax = 31.0°, θmin = 3.7°
Absorption correction: multi-scan (SADABS; Bruker, 2006)	h = −7→7
Tmin = 0.113, Tmax = 0.199	k = −7→8
2989 measured reflections	l = −13→13
1585 independent reflections

Refinement

Refinement on F^2	Primary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0305P)^2 + 1.9407P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.027	(Δ/σ)max = 0.001
wR(F^2) = 0.066	Δρmax = 2.93 e Å^−3
S = 1.04	Δρmin = −2.17 e Å^−3
1585 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
80 parameters	Extinction coefficient: 0.0145 (8)
0 restraints

Special details

Experimental. Face indexing was hampered by poorly developed faces.

An absorption correction that 'optimizes' the crystal shape by using the program HABITUS (Herrendorf, 1997; University of Giessen, Germany) was attempted. On basis of the refined crystal shape (which is always an approximation to the real crystal form) a subsequent numerical absorption correction was applied. The result showed a somewhat worse R_int (0.04) and slightly higher R1 and wR2 factors in comparison with the multi-scan SADABS approach. For both corrections, the highest remaining electron densities were virtually the same (height and distance).

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Hg1	0.24109 (4)	0.24323 (4)	0.97670 (3)	0.02060 (11)
Te1	0.34338 (7)	−0.19514 (7)	0.73176 (4)	0.01211 (11)
V1	−0.14173 (19)	0.28409 (19)	0.65183 (12)	0.0144 (2)
O1	−0.2740 (11)	0.1080 (12)	0.5811 (7)	0.0325 (12)
O2	0.0000	0.5000	0.5000	0.040 (2)
O3	0.0888 (9)	0.1032 (9)	0.7452 (6)	0.0209 (9)
O4	−0.3837 (9)	0.4327 (9)	0.7812 (6)	0.0221 (9)
O5	0.4249 (9)	−0.1130 (8)	0.9002 (5)	0.0190 (9)
O6	−0.0847 (8)	0.3909 (9)	1.1581 (6)	0.0200 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Hg1	0.01871 (14)	0.01744 (15)	0.02144 (15)	0.00835 (9)	−0.00440 (9)	−0.00370 (9)
Te1	0.01300 (17)	0.01220 (19)	0.01056 (17)	0.00144 (13)	−0.00373 (13)	−0.00199 (13)
V1	0.0121 (4)	0.0146 (5)	0.0123 (4)	0.0030 (4)	−0.0018 (3)	0.0026 (4)
O1	0.028 (2)	0.043 (3)	0.029 (3)	−0.003 (2)	−0.011 (2)	−0.010 (3)
O2	0.039 (4)	0.031 (4)	0.029 (4)	0.003 (4)	0.007 (4)	0.016 (3)
O3	0.020 (2)	0.018 (2)	0.024 (2)	0.0090 (17)	−0.0109 (18)	−0.0039 (18)
O4	0.0165 (19)	0.024 (2)	0.021 (2)	0.0041 (18)	−0.0018 (17)	−0.0021 (19)
O5	0.024 (2)	0.018 (2)	0.019 (2)	0.0064 (17)	−0.0151 (18)	−0.0085 (17)
O6	0.0133 (18)	0.018 (2)	0.025 (2)	0.0000 (16)	0.0007 (17)	−0.0051 (18)

Geometric parameters (Å, º)

Hg1—O6	2.182 (5)	Te1—O6^iv	1.876 (5)
Hg1—O5	2.197 (4)	Te1—O3	1.970 (4)
Hg1—O5^i	2.349 (4)	Te1—O4^v	2.400 (5)
Hg1—O6^ii	2.374 (5)	V1—O1	1.620 (6)
Hg1—O4^iii	2.537 (5)	V1—O4	1.685 (5)
Hg1—O3	2.746 (5)	V1—O2	1.7692 (11)
Hg1—O3^iv	3.217 (5)	V1—O3	1.792 (4)
Hg1—O4^ii	3.400 (5)	V1—O6^ii	3.296 (5)
Te1—O5	1.862 (4)	V1—O1^vi	3.379 (6)
O6—Hg1—O5	138.66 (19)	O6^ii—V1—O1^vi	120.07 (12)
O6—Hg1—O5^i	103.38 (17)	V1^vii—O2—V1	180.0
O5—Hg1—O5^i	74.30 (17)	V1—O3—Te1	142.3 (3)
O6—Hg1—O6^ii	78.7 (2)	V1—O3—Hg1	124.5 (2)
O5—Hg1—O6^ii	131.49 (17)	Te1—O3—Hg1	92.76 (16)
O5^i—Hg1—O6^ii	136.92 (17)	V1—O3—Hg1^iv	106.2 (2)
O6—Hg1—O4^iii	132.33 (18)	Te1—O3—Hg1^iv	81.09 (16)
O5—Hg1—O4^iii	88.53 (18)	Hg1—O3—Hg1^iv	83.30 (13)
O5^i—Hg1—O4^iii	79.60 (17)	V1—O4—Te1^viii	127.3 (3)
O6^ii—Hg1—O4^iii	69.22 (15)	V1—O4—Hg1^ix	125.4 (3)
O6—Hg1—O3	113.52 (16)	Te1^viii—O4—Hg1^ix	93.00 (15)
O5—Hg1—O3	63.37 (14)	V1—O4—Hg1^ii	120.3 (2)
O5^i—Hg1—O3	136.85 (14)	Te1^viii—O4—Hg1^ii	82.72 (14)
O6^ii—Hg1—O3	74.12 (16)	Hg1^ix—O4—Hg1^ii	97.23 (15)
O4^iii—Hg1—O3	90.92 (16)	V1—O4—Hg1^iv	76.76 (17)
O6—Hg1—O3^iv	58.05 (15)	Te1^viii—O4—Hg1^iv	152.87 (17)
O5—Hg1—O3^iv	80.87 (16)	Hg1^ix—O4—Hg1^iv	60.22 (10)
O5^i—Hg1—O3^iv	84.05 (15)	Hg1^ii—O4—Hg1^iv	95.65 (11)
O6^ii—Hg1—O3^iv	128.12 (13)	Te1—O5—Hg1	116.5 (2)
O4^iii—Hg1—O3^iv	162.44 (13)	Te1—O5—Hg1^i	135.7 (2)
O3—Hg1—O3^iv	96.70 (13)	Hg1—O5—Hg1^i	105.70 (17)
O6—Hg1—O4^ii	62.79 (15)	Te1—O5—V1^iii	90.59 (18)
O5—Hg1—O4^ii	129.99 (13)	Hg1—O5—V1^iii	78.01 (14)
O5^i—Hg1—O4^ii	55.69 (13)	Hg1^i—O5—V1^iii	85.28 (14)
O6^ii—Hg1—O4^ii	90.62 (15)	Te1—O5—Hg1^iv	71.75 (14)
O4^iii—Hg1—O4^ii	82.77 (15)	Hg1—O5—Hg1^iv	82.74 (13)
O3—Hg1—O4^ii	164.72 (13)	Hg1^i—O5—Hg1^iv	128.90 (18)
O3^iv—Hg1—O4^ii	93.32 (12)	V1^iii—O5—Hg1^iv	144.51 (13)
O5—Te1—O6^iv	97.7 (2)	Te1—O5—Hg1^x	68.66 (14)
O5—Te1—O3	86.95 (19)	Hg1—O5—Hg1^x	136.30 (19)
O6^iv—Te1—O3	92.2 (2)	Hg1^i—O5—Hg1^x	90.39 (14)
O5—Te1—O4^v	82.59 (19)	V1^iii—O5—Hg1^x	144.81 (14)
O6^iv—Te1—O4^v	80.53 (18)	Hg1^iv—O5—Hg1^x	56.66 (7)
O3—Te1—O4^v	166.31 (19)	Te1—O5—V1^iv	131.7 (2)
O5—Te1—Hg1	34.69 (14)	Hg1—O5—V1^iv	77.96 (13)
O1—V1—O4	107.3 (3)	Hg1^i—O5—V1^iv	68.26 (11)
O1—V1—O2	108.0 (2)	V1^iii—O5—V1^iv	137.41 (12)
O4—V1—O2	108.63 (19)	Hg1^iv—O5—V1^iv	64.52 (8)
O1—V1—O3	109.5 (3)	Hg1^x—O5—V1^iv	70.75 (9)
O4—V1—O3	110.0 (2)	Te1^iv—O6—Hg1	119.1 (2)
O2—V1—O3	113.25 (18)	Te1^iv—O6—Hg1^ii	114.4 (2)
O1—V1—O6^ii	172.3 (2)	Hg1—O6—Hg1^ii	101.3 (2)
O4—V1—O6^ii	67.99 (19)	Te1^iv—O6—V1^ii	119.0 (2)
O2—V1—O6^ii	79.56 (10)	Hg1—O6—V1^ii	108.47 (16)
O3—V1—O6^ii	67.79 (18)	Hg1^ii—O6—V1^ii	89.41 (14)
O1—V1—O1^vi	63.7 (3)	Te1^iv—O6—V1^iv	61.66 (13)
O4—V1—O1^vi	168.6 (2)	Hg1—O6—V1^iv	75.75 (13)
O2—V1—O1^vi	81.61 (12)	Hg1^ii—O6—V1^iv	171.44 (19)
O3—V1—O1^vi	68.90 (18)	V1^ii—O6—V1^iv	99.15 (12)

Symmetry codes: (i) −x+1, −y, −z+2; (ii) −x, −y+1, −z+2; (iii) x+1, y, z; (iv) −x, −y, −z+2; (v) x+1, y−1, z; (vi) −x, −y, −z+1; (vii) −x, −y+1, −z+1; (viii) x−1, y+1, z; (ix) x−1, y, z; (x) x, y−1, z.