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Volume 69 
Part 4 
Page i20  
April 2013  

Received 21 February 2013
Accepted 3 March 2013
Online 9 March 2013

Key indicators
Single-crystal X-ray study
T = 173 K
Mean [sigma](O-C) = 0.004 Å
R = 0.028
wR = 0.075
Data-to-parameter ratio = 10.6
Details
Open access

Dipotassium hydrogencarbonate fluoride monohydrate

aUniversity of Innsbruck, Institute of Mineralogy & Petrography, Innrain 52, A-6020 Innsbruck, Austria
Correspondence e-mail: volker.kahlenberg@uibk.ac.at

Single crystals of the title compound, K2(HCO3)F·H2O, were obtained as a secondary product after performing flux synthesis experiments aimed at the preparation of potassium rare earth silicates. The basic building unit of the structure is an [(HCO3)(H2O)F]2- zigzag chain running parallel to [001]. Both types of anions as well as the water molecules reside on mirror planes perpendicular to [010] at y = 0.25 and y = 0.75, respectively. Linkage between the different constituents of the chains is provided by O-H...O and O-H...F hydrogen bonding. The K+ cations are located between the chains and are coordinated by two F and five O atoms in form of a distorted monocapped trigonal prism.

Related literature

For phase equilibria in the system (Na,K)-(CO3,HCO3,F)-H2O, see: Soliev & Nizimov (2009[Soliev, L. & Nizimov, N. (2009). Russ. J. Inorg. Chem. 54, 751-758.], 2011[Soliev, L. & Nizimov, N. (2011). Russ. J. Inorg. Chem. 56, 293-297.], 2012[Soliev, L. & Nizimov, N. (2012). Russ. J. Inorg. Chem. 57, 727-731.]). For structure determinations of phases in the system K-(CO3,HCO3,F)-H2O, see: Arlt & Jansen (1990[Arlt, J. & Jansen, M. (1990). Z. Naturforsch. Teil B, 45, 943-946.]); Beurskens & Jeffrey (1964[Beurskens, G. & Jeffrey, G. A. (1964). J. Chem. Phys. 41, 917-923.]); Broch et al. (1929[Broch, E., Oftedal, I. & Pabst, A. (1929). Z. Phys. Chem B, 3, 209-214.]); Cirpus & Adam (1995[Cirpus, V. & Adam, A. (1995). Z. Anorg. Allg. Chem. 621, 1197-1204.]); Hill & Miller (1927[Hill, A. E. & Miller, F. W. (1927). J. Am. Chem. Soc. 49, 669-686.]); Preisinger et al. (1994[Preisinger, A., Zottl, M., Mereiter, K., Mikenda, W., Steinböck, S., Dufek, P., Schwarz, K. & Blaha, P. (1994). Inorg. Chem. 33, 4774-4780.]); Skakle et al. (2001[Skakle, J. M. S., Wilson, M. & Feldmann, J. (2001). Acta Cryst. E57, i94-i97.]); Thomas et al. (1974[Thomas, J. O., Tellgren, R. & Olovsson, I. (1974). Acta Cryst. B30, 1155-1166.]). For phases related to the title compound, see: Dinnebier & Jansen (2008[Dinnebier, R. E. & Jansen, M. (2008). Z. Naturforsch. Teil B, 63, 1347-1351.]); Margraf et al. (2003[Margraf, G., Lerner, H. W., Bolte, M. & Wagner, M. (2003). Z. Naturforsch. Teil B, 58, 511-513.]); Pritchard & Islam (2003[Pritchard, R. G. & Islam, E. (2003). Acta Cryst. B59, 596-605.]). For bond-valence parameters, see: Brown & Altermatt (1985[Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.]). For details of the synthetic procedure, see: Vidican et al. (2003[Vidican, I., Smith, M. D. & zur Loye, H. C. (2003). J. Solid State Chem. 170, 203-210.]).

Experimental

Crystal data
  • K2(HCO3)F·H2O

  • Mr = 176.24

  • Monoclinic, P 21 /m

  • a = 5.4228 (4) Å

  • b = 7.1572 (6) Å

  • c = 7.4539 (7) Å

  • [beta] = 105.121 (9)°

  • V = 279.28 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.64 mm-1

  • T = 173 K

  • 0.18 × 0.18 × 0.06 mm

Data collection
  • Agilent Xcalibur (Ruby, Gemini ultra) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.946, Tmax = 1

  • 1008 measured reflections

  • 551 independent reflections

  • 475 reflections with I > 2[sigma](I)

  • Rint = 0.027

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.075

  • S = 1.05

  • 551 reflections

  • 52 parameters

  • 4 restraints

  • All H-atom parameters refined

  • [Delta][rho]max = 0.31 e Å-3

  • [Delta][rho]min = -0.31 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O4-H41...O1i 0.84 (2) 1.89 (2) 2.723 (3) 176 (3)
O4-H42...Fii 0.84 (2) 1.87 (2) 2.707 (3) 177 (3)
O3-H3...Fiii 0.81 (2) 1.72 (2) 2.529 (3) 174 (4)
Symmetry codes: (i) x+1, y, z; (ii) -x+2, -y+1, -z; (iii) -x+1, -y+1, -z+1.

Data collection: CrysAlis PRO (Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SIR2002 (Burla et al., 2003[Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ATOMS for Windows (Dowty, 2011[Dowty, E. (2011). ATOMS for Windows. Shape Software, Kingsport, Tennessee, USA.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]);.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2728 ).


References

Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Arlt, J. & Jansen, M. (1990). Z. Naturforsch. Teil B, 45, 943-946.  [ChemPort]
Beurskens, G. & Jeffrey, G. A. (1964). J. Chem. Phys. 41, 917-923.  [CrossRef] [ChemPort]
Broch, E., Oftedal, I. & Pabst, A. (1929). Z. Phys. Chem B, 3, 209-214.  [ChemPort]
Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.  [CrossRef] [ISI] [details]
Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.  [CrossRef] [details]
Cirpus, V. & Adam, A. (1995). Z. Anorg. Allg. Chem. 621, 1197-1204.  [CrossRef]
Dinnebier, R. E. & Jansen, M. (2008). Z. Naturforsch. Teil B, 63, 1347-1351.  [ChemPort]
Dowty, E. (2011). ATOMS for Windows. Shape Software, Kingsport, Tennessee, USA.
Hill, A. E. & Miller, F. W. (1927). J. Am. Chem. Soc. 49, 669-686.  [CrossRef] [ChemPort]
Margraf, G., Lerner, H. W., Bolte, M. & Wagner, M. (2003). Z. Naturforsch. Teil B, 58, 511-513.  [ChemPort]
Preisinger, A., Zottl, M., Mereiter, K., Mikenda, W., Steinböck, S., Dufek, P., Schwarz, K. & Blaha, P. (1994). Inorg. Chem. 33, 4774-4780.  [CrossRef] [ChemPort] [ISI]
Pritchard, R. G. & Islam, E. (2003). Acta Cryst. B59, 596-605.  [ISI] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Skakle, J. M. S., Wilson, M. & Feldmann, J. (2001). Acta Cryst. E57, i94-i97.  [CrossRef] [details]
Soliev, L. & Nizimov, N. (2009). Russ. J. Inorg. Chem. 54, 751-758.  [ISI] [CrossRef]
Soliev, L. & Nizimov, N. (2011). Russ. J. Inorg. Chem. 56, 293-297.  [ISI] [CrossRef] [ChemPort]
Soliev, L. & Nizimov, N. (2012). Russ. J. Inorg. Chem. 57, 727-731.  [ISI] [CrossRef]
Thomas, J. O., Tellgren, R. & Olovsson, I. (1974). Acta Cryst. B30, 1155-1166.  [CrossRef] [ChemPort] [details] [ISI]
Vidican, I., Smith, M. D. & zur Loye, H. C. (2003). J. Solid State Chem. 170, 203-210.  [ISI] [CrossRef] [ChemPort]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, i20  [ doi:10.1107/S1600536813006041 ]

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