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Single crystals of zinc mercury(II) arsenate(V) hydro­xide, ZnHg(AsO4)(OH), were obtained under hydro­thermal conditions and structurally characterized using X-ray diffraction. ZnHg(AsO4)(OH) crystallizes isotypically with the mineral descloizite, ZnPb(VO4)(OH). The structure is composed of linear chains of edge-sharing [Zn(OH)2O4] octahedra which are linked by vertices of AsO4 tetrahedra to form an open framework structure. In the channels of this arrangement, Hg atoms are situated, having two short bonds to one O atom of the AsO4 group and to the OH group. Additional stabilization of the structure is accomplished by weak hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804001527/br6135sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804001527/br6135Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](Zn-O) = 0.003 Å
  • R factor = 0.018
  • wR factor = 0.041
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS for Windows (Dowty, 2000); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
HgZn(AsO4)(OH)F(000) = 736
Mr = 421.89Dx = 6.736 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 2675 reflections
a = 7.6826 (7) Åθ = 3.5–30.3°
b = 6.2459 (6) ŵ = 50.43 mm1
c = 8.6691 (8) ÅT = 295 K
V = 415.98 (7) Å3Parallelepiped, colourless
Z = 40.08 × 0.08 × 0.05 mm
Data collection top
Siemens SMART
diffractometer
677 independent reflections
Radiation source: fine-focus sealed tube617 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω scansθmax = 30.5°, θmin = 3.5°
Absorption correction: numerical
(HABITUS; Herrendorf, 1993-1997)
h = 1010
Tmin = 0.088, Tmax = 0.209k = 88
4303 measured reflectionsl = 1211
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.018All H-atom parameters refined
wR(F2) = 0.041 w = 1/[σ2(Fo2) + (0.019P)2 + 0.725P]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max < 0.001
677 reflectionsΔρmax = 1.80 e Å3
50 parametersΔρmin = 1.13 e Å3
1 restraintExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0111 (5)
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
xyzUiso*/Ueq
Hg0.39038 (3)0.25000.82965 (3)0.01511 (10)
As0.35298 (7)0.25000.18336 (6)0.00693 (13)
Zn0.00000.00000.00000.00928 (15)
O10.3664 (4)0.0245 (5)0.2887 (4)0.0122 (6)
O20.0141 (5)0.25000.4532 (5)0.0142 (8)
O30.1682 (5)0.25000.0768 (5)0.0108 (8)
O40.3611 (5)0.25000.5879 (5)0.0086 (8)
H0.264 (7)0.25000.556 (11)0.03 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg0.01543 (14)0.02212 (16)0.00777 (13)0.0000.00061 (8)0.000
As0.0074 (2)0.0072 (3)0.0062 (3)0.0000.00175 (18)0.000
Zn0.0113 (3)0.0077 (3)0.0088 (3)0.0007 (2)0.0005 (2)0.0004 (2)
O10.0148 (13)0.0109 (14)0.0109 (13)0.0000 (11)0.0029 (11)0.0016 (11)
O20.0105 (19)0.023 (2)0.0097 (18)0.0000.0032 (16)0.000
O30.0082 (17)0.0072 (19)0.017 (2)0.0000.0059 (15)0.000
O40.0033 (16)0.012 (2)0.011 (2)0.0000.0030 (14)0.000
Geometric parameters (Å, º) top
Hg—O42.108 (4)Zn—Znxv3.1229 (3)
Hg—O2i2.109 (5)Zn—Znxvi3.1229 (3)
Hg—O1ii2.638 (3)Zn—Hgxi3.3636 (3)
Hg—O1iii2.638 (3)Zn—Hgxiii3.3637 (3)
Hg—O1iv2.736 (3)Zn—Hgix3.6897 (3)
Hg—O1v2.736 (3)Zn—Hgxvii3.6897 (3)
Hg—O3vi2.740 (4)O1—Znii2.105 (3)
Hg—Asvi3.0799 (7)O1—Hgxi2.638 (3)
As—O1vii1.682 (3)O1—Hgv2.736 (3)
As—O11.682 (3)O2—Asxiii1.713 (4)
As—O31.694 (4)O2—Hgxviii2.109 (5)
As—O2viii1.713 (4)O2—Hgxi3.3820 (17)
As—Hgix3.0799 (7)O2—Hgxii3.3820 (17)
As—Hgx3.6950 (4)O3—Znxvi2.133 (3)
As—Hgv3.6950 (4)O3—Hgix2.740 (4)
As—Hgxi3.8544 (4)O3—Hgxii3.842 (3)
As—Hgxii3.8544 (4)O3—Hgxi3.842 (3)
Zn—O4xiii2.039 (2)O3—Hgxiii4.120 (4)
Zn—O4xi2.039 (2)O4—Znxix2.039 (2)
Zn—O1xiii2.105 (3)O4—Znii2.039 (2)
Zn—O1xi2.105 (3)O4—Hgxviii3.686 (4)
Zn—O32.133 (3)O4—Hgi4.129 (4)
Zn—O3xiv2.133 (3)
O4—Hg—O2i159.35 (16)As—O1—Hgxi124.87 (15)
O4—Hg—O1ii77.67 (11)Znii—O1—Hgxi101.56 (12)
O2i—Hg—O1ii117.20 (10)As—O1—Hgv111.27 (14)
O4—Hg—O1iii77.67 (11)Znii—O1—Hgv86.99 (10)
O2i—Hg—O1iii117.20 (10)Hgxi—O1—Hgv98.85 (10)
O1ii—Hg—O1iii81.10 (14)Asxiii—O2—Hgxviii106.9 (2)
O4—Hg—O1iv72.54 (10)Asxiii—O2—Hgxi86.45 (9)
O2i—Hg—O1iv91.55 (11)Hgxviii—O2—Hgxi112.36 (7)
O1ii—Hg—O1iv150.21 (3)Asxiii—O2—Hgxii86.45 (9)
O1iii—Hg—O1iv93.03 (9)Hgxviii—O2—Hgxii112.36 (7)
O4—Hg—O1v72.54 (10)Hgxi—O2—Hgxii134.85 (14)
O2i—Hg—O1v91.55 (11)As—O3—Zn132.68 (8)
O1ii—Hg—O1v93.03 (9)As—O3—Znxvi132.68 (8)
O1iii—Hg—O1v150.21 (3)Zn—O3—Znxvi94.09 (16)
O1iv—Hg—O1v77.62 (13)As—O3—Hgix84.51 (17)
O4—Hg—O3vi135.33 (13)Zn—O3—Hgix97.65 (14)
O2i—Hg—O3vi65.33 (13)Znxvi—O3—Hgix97.65 (14)
O1ii—Hg—O3vi68.85 (9)As—O3—Hgxii77.71 (10)
O1iii—Hg—O3vi68.85 (9)Zn—O3—Hgxii134.60 (16)
O1iv—Hg—O3vi135.97 (7)Znxvi—O3—Hgxii60.80 (6)
O1v—Hg—O3vi135.97 (8)Hgix—O3—Hgxii121.28 (7)
O1vii—As—O1113.7 (2)As—O3—Hgxi77.71 (10)
O1vii—As—O3110.33 (12)Zn—O3—Hgxi60.80 (6)
O1—As—O3110.33 (12)Znxvi—O3—Hgxi134.60 (16)
O1vii—As—O2viii109.34 (13)Hgix—O3—Hgxi121.28 (7)
O1—As—O2viii109.34 (13)Hgxii—O3—Hgxi108.76 (11)
O3—As—O2viii103.2 (2)As—O3—Hgxiii154.2 (2)
O4xiii—Zn—O4xi180.0 (3)Zn—O3—Hgxiii54.49 (9)
O4xiii—Zn—O1xiii90.80 (15)Znxvi—O3—Hgxiii54.49 (9)
O4xi—Zn—O1xiii89.20 (15)Hgix—O3—Hgxiii69.74 (9)
O4xiii—Zn—O1xi89.20 (15)Hgxii—O3—Hgxiii115.30 (6)
O4xi—Zn—O1xi90.80 (15)Hgxi—O3—Hgxiii115.30 (6)
O1xiii—Zn—O1xi180.00 (14)Znxix—O4—Znii99.95 (17)
O4xiii—Zn—O382.71 (11)Znxix—O4—Hg108.39 (14)
O4xi—Zn—O397.29 (11)Znii—O4—Hg108.39 (14)
O1xiii—Zn—O388.31 (14)Znxix—O4—Hgxviii125.87 (10)
O1xi—Zn—O391.69 (14)Znii—O4—Hgxviii125.87 (10)
O4xiii—Zn—O3xiv97.29 (11)Hg—O4—Hgxviii84.95 (12)
O4xi—Zn—O3xiv82.71 (11)Znxix—O4—Hgi63.20 (10)
O1xiii—Zn—O3xiv91.69 (14)Znii—O4—Hgi63.20 (10)
O1xi—Zn—O3xiv88.31 (14)Hg—O4—Hgi73.90 (11)
O3—Zn—O3xiv180.0 (2)Hgxviii—O4—Hgi158.84 (12)
As—O1—Znii124.29 (17)
Symmetry codes: (i) x+1/2, y, z+3/2; (ii) x+1/2, y, z+1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1, y+1/2, z+1; (v) x+1, y, z+1; (vi) x, y, z+1; (vii) x, y+1/2, z; (viii) x+1/2, y, z+1/2; (ix) x, y, z1; (x) x+1, y+1, z+1; (xi) x+1/2, y, z1/2; (xii) x+1/2, y+1, z1/2; (xiii) x1/2, y, z+1/2; (xiv) x, y, z; (xv) x, y1/2, z; (xvi) x, y+1/2, z; (xvii) x, y, z+1; (xviii) x1/2, y, z+3/2; (xix) x+1/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H···O20.80 (5)2.12 (5)2.910 (6)175 (10)
 

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