The title compound, (H3O)2NaAl3F12 [dihydronium sodium trialuminum(III) dodecafluoride], was obtained by solvothermal synthesis from the reaction of aluminium hydroxide, sodium hydroxide, 1,2,4-triazole and aqueous HF in ethanol at 463 K for 48 h. The structure consists of AlF6 octahedra organized in [AlF4−]n HTB-type sheets (HTB is hexagonal tungsten bronze) separated by H3O+ and Na+ cations.
Supporting information
CCDC reference: 999092
Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT-Plus (Bruker, 2013); data reduction: SAINT-Plus (Bruker, 2013); program(s) used to solve structure: SHELXS86 (Sheldrick, 2008) in WinGX (Farrugia, 2012); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) in WinGX (Farrugia, 2012); molecular graphics: DIAMOND (Brandenburg, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012).
Dihydronium sodium tris(tetrafluoroaluminate)
top
Crystal data top
(H3O)2NaAl3F12 | Z = 2 |
Mr = 369.98 | F(000) = 360 |
Monoclinic, P21/m | Dx = 2.532 Mg m−3 |
Hall symbol: -P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 7.0869 (2) Å | µ = 0.61 mm−1 |
b = 6.9749 (2) Å | T = 120 K |
c = 9.8196 (3) Å | Platelet, colourless |
β = 91.393 (1)° | 0.51 × 0.34 × 0.15 mm |
V = 485.24 (2) Å3 | |
Data collection top
Bruker Kappa APEXII CCD diffractometer | 1596 independent reflections |
Radiation source: fine-focus sealed tube | 1570 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
Detector resolution: 10.0 pixels mm-1 | θmax = 30.6°, θmin = 2.1° |
ω and φ scans | h = −10→10 |
Absorption correction: multi-scan (SHELX76; Sheldrick, 2008) | k = −9→9 |
Tmin = 0.743, Tmax = 0.915 | l = −14→13 |
15274 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.084 | All H-atom parameters refined |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0465P)2 + 0.5543P] where P = (Fo2 + 2Fc2)/3 |
1596 reflections | (Δ/σ)max < 0.001 |
114 parameters | Δρmax = 0.39 e Å−3 |
10 restraints | Δρmin = −1.04 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 | Uiso*/Ueq | Occ. (<1) |
Al1 | 0.5000 | 0.0000 | 0.5000 | 0.00368 (13) | |
Al2 | 0.0000 | 0.5000 | 0.0000 | 0.00356 (13) | |
Al3 | 0.20623 (7) | 0.2500 | 0.27395 (5) | 0.00394 (13) | |
F1 | 0.57569 (16) | 0.2500 | 0.50820 (12) | 0.0087 (2) | |
F2 | −0.00979 (16) | 0.2500 | 0.36125 (12) | 0.0111 (2) | |
F3 | −0.01648 (16) | 0.7500 | 0.05539 (11) | 0.0071 (2) | |
F4 | 0.41009 (17) | 0.2500 | 0.17982 (12) | 0.0111 (2) | |
F5 | 0.36266 (12) | 0.03081 (13) | 0.64495 (8) | 0.00953 (17) | |
F6 | 0.29629 (11) | 0.06482 (11) | 0.39041 (8) | 0.00725 (16) | |
F7 | −0.22512 (11) | 0.45634 (12) | 0.06434 (9) | 0.01010 (17) | |
F8 | 0.10568 (12) | 0.44061 (12) | 0.16570 (8) | 0.00960 (17) | |
O1 | 0.0295 (3) | 0.2500 | 0.63603 (18) | 0.0216 (4) | |
H1 | −0.005 (4) | 0.2500 | 0.5354 (17) | 0.025 (4)* | |
H2 | 0.136 (5) | 0.162 (5) | 0.666 (3) | 0.025 (4)* | 0.50 |
H3 | −0.037 (5) | 0.340 (5) | 0.698 (3) | 0.025 (4)* | 0.50 |
O2 | 0.4927 (3) | 0.2500 | 0.8865 (2) | 0.0239 (4) | |
H4 | 0.393 (4) | 0.152 (6) | 0.919 (4) | 0.025 (4)* | 0.50 |
H5 | 0.614 (3) | 0.2500 | 0.944 (3) | 0.025 (4)* | |
H6 | 0.497 (6) | 0.318 (6) | 0.794 (3) | 0.025 (4)* | 0.50 |
Na1 | 0.71352 (11) | 0.2500 | 0.24193 (8) | 0.00535 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Al1 | 0.0049 (2) | 0.0025 (3) | 0.0036 (2) | 0.00017 (16) | −0.00103 (17) | 0.00019 (16) |
Al2 | 0.0047 (2) | 0.0025 (3) | 0.0034 (2) | −0.00001 (16) | −0.00093 (17) | 0.00027 (16) |
Al3 | 0.0045 (2) | 0.0036 (2) | 0.0037 (2) | 0 | −0.00152 (18) | 0 |
F1 | 0.0095 (5) | 0.0029 (5) | 0.0136 (5) | 0 | −0.0040 (4) | 0 |
F2 | 0.0060 (5) | 0.0183 (6) | 0.0089 (5) | 0 | 0.0004 (4) | 0 |
F3 | 0.0120 (5) | 0.0032 (5) | 0.0059 (5) | 0 | −0.0007 (4) | 0 |
F4 | 0.0087 (5) | 0.0167 (6) | 0.0079 (5) | 0 | 0.0011 (4) | 0 |
F5 | 0.0112 (4) | 0.0108 (4) | 0.0067 (3) | 0.0028 (3) | 0.0023 (3) | 0.0010 (3) |
F6 | 0.0083 (3) | 0.0055 (3) | 0.0077 (3) | 0.0001 (3) | −0.0040 (3) | 0.0018 (3) |
F7 | 0.0080 (4) | 0.0075 (4) | 0.0150 (4) | −0.0002 (3) | 0.0034 (3) | 0.0011 (3) |
F8 | 0.0159 (4) | 0.0060 (4) | 0.0066 (3) | 0.0021 (3) | −0.0058 (3) | 0.0007 (3) |
O1 | 0.0211 (8) | 0.0261 (9) | 0.0177 (8) | 0 | 0.0016 (6) | 0 |
O2 | 0.0254 (9) | 0.0251 (9) | 0.0210 (8) | 0 | −0.0037 (7) | 0 |
Na1 | 0.0048 (3) | 0.0056 (3) | 0.0057 (3) | 0 | 0.0000 (2) | 0 |
Geometric parameters (Å, º) top
Al1—F5 | 1.7569 (8) | F1—Al1v | 1.8256 (3) |
Al1—F5i | 1.7569 (8) | F1—Na1 | 2.8133 (15) |
Al1—F1i | 1.8256 (3) | F2—Na1iv | 2.2597 (14) |
Al1—F1 | 1.8256 (3) | F3—Al2vi | 1.8312 (3) |
Al1—F6i | 1.8361 (7) | F4—Na1 | 2.2209 (14) |
Al1—F6 | 1.8361 (7) | F5—Na1i | 2.3218 (10) |
Al1—Na1 | 3.4553 (6) | F7—Na1iv | 2.3105 (10) |
Al1—Na1i | 3.4553 (6) | O1—H1 | 1.012 (15) |
Al2—F7 | 1.7568 (8) | O1—H2 | 1.011 (16) |
Al2—F7ii | 1.7568 (8) | O1—H3 | 1.001 (15) |
Al2—F8ii | 1.8222 (8) | O2—H4 | 1.040 (18) |
Al2—F8 | 1.8222 (8) | O2—H5 | 1.019 (17) |
Al2—F3ii | 1.8312 (3) | O2—H6 | 1.027 (19) |
Al2—F3 | 1.8312 (3) | Na1—F2vii | 2.2597 (14) |
Al3—F4 | 1.7340 (13) | Na1—F7viii | 2.3105 (10) |
Al3—F2 | 1.7726 (13) | Na1—F7vii | 2.3105 (10) |
Al3—F6iii | 1.8297 (8) | Na1—F5v | 2.3218 (10) |
Al3—F6 | 1.8297 (8) | Na1—F5i | 2.3218 (10) |
Al3—F8iii | 1.8354 (9) | Na1—Al1v | 3.4553 (6) |
Al3—F8 | 1.8354 (9) | Na1—Al3vii | 3.4983 (9) |
Al3—Na1iv | 3.4983 (9) | | |
| | | |
F5—Al1—F5i | 180.0 | F8—Al3—Na1iv | 64.87 (3) |
F5—Al1—F1i | 89.12 (5) | Al1—F1—Al1v | 145.56 (7) |
F5i—Al1—F1i | 90.88 (5) | Al1—F1—Na1 | 93.86 (4) |
F5—Al1—F1 | 90.88 (5) | Al1v—F1—Na1 | 93.86 (4) |
F5i—Al1—F1 | 89.12 (5) | Al3—F2—Na1iv | 119.87 (6) |
F1i—Al1—F1 | 180.0 | Al2—F3—Al2vi | 144.44 (7) |
F5—Al1—F6i | 89.91 (4) | Al3—F4—Na1 | 131.86 (7) |
F5i—Al1—F6i | 90.09 (4) | Al1—F5—Na1i | 115.10 (5) |
F1i—Al1—F6i | 90.95 (4) | Al3—F6—Al1 | 142.89 (5) |
F1—Al1—F6i | 89.05 (4) | Al2—F7—Na1iv | 124.65 (5) |
F5—Al1—F6 | 90.09 (4) | Al2—F8—Al3 | 145.81 (5) |
F5i—Al1—F6 | 89.91 (4) | H1—O1—H2 | 116.5 (19) |
F1i—Al1—F6 | 89.05 (4) | H1—O1—H3 | 119.3 (19) |
F1—Al1—F6 | 90.95 (4) | H2—O1—H3 | 124 (2) |
F6i—Al1—F6 | 180.0 | H4—O2—H5 | 113 (2) |
F5—Al1—Na1 | 142.52 (3) | H4—O2—H6 | 128 (3) |
F5i—Al1—Na1 | 37.48 (3) | H5—O2—H6 | 117 (3) |
F1i—Al1—Na1 | 125.67 (4) | F4—Na1—F2vii | 164.71 (6) |
F1—Al1—Na1 | 54.33 (4) | F4—Na1—F7viii | 89.51 (4) |
F6i—Al1—Na1 | 101.66 (3) | F2vii—Na1—F7viii | 102.39 (4) |
F6—Al1—Na1 | 78.34 (3) | F4—Na1—F7vii | 89.51 (4) |
F5—Al1—Na1i | 37.48 (3) | F2vii—Na1—F7vii | 102.39 (4) |
F5i—Al1—Na1i | 142.52 (3) | F7viii—Na1—F7vii | 77.06 (5) |
F1i—Al1—Na1i | 54.33 (4) | F4—Na1—F5v | 84.06 (3) |
F1—Al1—Na1i | 125.67 (4) | F2vii—Na1—F5v | 87.76 (3) |
F6i—Al1—Na1i | 78.34 (3) | F7viii—Na1—F5v | 159.52 (4) |
F6—Al1—Na1i | 101.66 (3) | F7vii—Na1—F5v | 83.45 (3) |
Na1—Al1—Na1i | 180.0 | F4—Na1—F5i | 84.06 (3) |
F7—Al2—F7ii | 180.00 (6) | F2vii—Na1—F5i | 87.76 (3) |
F7—Al2—F8ii | 90.19 (4) | F7viii—Na1—F5i | 83.45 (3) |
F7ii—Al2—F8ii | 89.81 (4) | F7vii—Na1—F5i | 159.52 (4) |
F7—Al2—F8 | 89.81 (4) | F5v—Na1—F5i | 115.04 (5) |
F7ii—Al2—F8 | 90.19 (4) | F4—Na1—F1 | 84.23 (4) |
F8ii—Al2—F8 | 180.00 (5) | F2vii—Na1—F1 | 80.48 (4) |
F7—Al2—F3ii | 90.39 (5) | F7viii—Na1—F1 | 141.03 (2) |
F7ii—Al2—F3ii | 89.61 (5) | F7vii—Na1—F1 | 141.03 (2) |
F8ii—Al2—F3ii | 88.80 (4) | F5v—Na1—F1 | 57.68 (3) |
F8—Al2—F3ii | 91.20 (4) | F5i—Na1—F1 | 57.68 (3) |
F7—Al2—F3 | 89.61 (5) | F4—Na1—Al1v | 76.29 (3) |
F7ii—Al2—F3 | 90.39 (5) | F2vii—Na1—Al1v | 90.55 (3) |
F8ii—Al2—F3 | 91.20 (4) | F7viii—Na1—Al1v | 164.10 (3) |
F8—Al2—F3 | 88.80 (4) | F7vii—Na1—Al1v | 109.45 (2) |
F3ii—Al2—F3 | 180.00 (7) | F5v—Na1—Al1v | 27.42 (2) |
F4—Al3—F2 | 176.71 (6) | F5i—Na1—Al1v | 87.92 (3) |
F4—Al3—F6iii | 92.90 (4) | F1—Na1—Al1v | 31.813 (10) |
F2—Al3—F6iii | 89.43 (4) | F4—Na1—Al1 | 76.29 (3) |
F4—Al3—F6 | 92.90 (4) | F2vii—Na1—Al1 | 90.55 (3) |
F2—Al3—F6 | 89.43 (4) | F7viii—Na1—Al1 | 109.45 (2) |
F6iii—Al3—F6 | 89.81 (5) | F7vii—Na1—Al1 | 164.10 (3) |
F4—Al3—F8iii | 90.46 (4) | F5v—Na1—Al1 | 87.92 (3) |
F2—Al3—F8iii | 87.27 (4) | F5i—Na1—Al1 | 27.42 (2) |
F6iii—Al3—F8iii | 176.34 (5) | F1—Na1—Al1 | 31.813 (10) |
F6—Al3—F8iii | 88.58 (4) | Al1v—Na1—Al1 | 60.617 (13) |
F4—Al3—F8 | 90.46 (4) | F4—Na1—Al3vii | 169.22 (4) |
F2—Al3—F8 | 87.27 (4) | F2vii—Na1—Al3vii | 26.07 (3) |
F6iii—Al3—F8 | 88.58 (4) | F7viii—Na1—Al3vii | 82.07 (3) |
F6—Al3—F8 | 176.34 (5) | F7vii—Na1—Al3vii | 82.07 (3) |
F8iii—Al3—F8 | 92.83 (5) | F5v—Na1—Al3vii | 101.55 (3) |
F4—Al3—Na1iv | 142.64 (5) | F5i—Na1—Al3vii | 101.55 (3) |
F2—Al3—Na1iv | 34.07 (4) | F1—Na1—Al3vii | 106.55 (3) |
F6iii—Al3—Na1iv | 112.86 (3) | Al1v—Na1—Al3vii | 112.83 (2) |
F6—Al3—Na1iv | 112.86 (3) | Al1—Na1—Al3vii | 112.83 (2) |
F8iii—Al3—Na1iv | 64.87 (3) | | |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x, −y+1, −z; (iii) x, −y+1/2, z; (iv) x−1, y, z; (v) −x+1, y+1/2, −z+1; (vi) −x, y+1/2, −z; (vii) x+1, y, z; (viii) x+1, −y+1/2, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···F2 | 1.01 (2) | 1.71 (2) | 2.706 (2) | 167 (3) |
O1—H2···F5 | 1.01 (3) | 1.86 (4) | 2.812 (2) | 155 (3) |
O1—H3···F8ix | 1.00 (3) | 2.10 (3) | 3.0750 (16) | 165 (3) |
O2—H4···F7x | 1.04 (4) | 1.82 (4) | 2.8406 (17) | 166 (3) |
O2—H5···F7xi | 1.02 (2) | 2.17 (2) | 2.992 (2) | 137 (1) |
O2—H5···F7xii | 1.02 (2) | 2.17 (2) | 2.992 (2) | 137 (1) |
O2—H6···F5iii | 1.03 (3) | 2.02 (4) | 2.9507 (19) | 149 (3) |
Symmetry codes: (iii) x, −y+1/2, z; (ix) −x, −y+1, −z+1; (x) −x, y−1/2, −z+1; (xi) x+1, y, z+1; (xii) x+1, −y+1/2, z+1. |
Unit-cell comparisons of the A2NaAl3F12 series (A = Cs+,
Rb+, K+, H3O+) in the P21/m space group, interlayer
distances (d) and relative shift of successive HTB layers. top | Cs+ | Rb+ | K+ | H3O+ (120 K) | H3O+ (room temperature) |
aM (Å) | 14.052 (8) | 12.046 (6) | 11.882 (7) | 12.0398 (4) | 12.0758 (8) |
bM (Å) | 7.026 (4) | 6.984 (4) | 6.983 (4) | 6.9749 (2) | 6.9864 (5) |
cM (Å) | 7.214 (2) | 7.093 (4) | 6.942 (4) | 7.0869 (2) | 7.1117 (5) |
βM (°) | 120.88 (1) | 125.04 (4) | 125.59 (3) | 126.05 | 126.08 |
d (Å) | 6.0810 | 5.8074 | 5.6453 | 5.8123 | 5.8356 |
Shift (Å) | 4.0568 | 4.0724 | 4.0401 | 4.0548 | 4.0647 |
Atomic parameters of (H3O)2NaAl3F12. topAtom | Ox. | Wyck. | Site | S.O.F. | x/a | y/b | z/c | Uiso eq. [Å2] |
Al1 | 3 | 2d | -1 | | ½ | 0 | ½ | 0.00369 (14) |
Al2 | 3 | 2a | -1 | | 0 | ½ | 0 | 0.00355 (14) |
Al3 | 3 | 2e | m | | 0.20623 (7) | ¼ | 0.27395 (5) | 0.00396 (12) |
F1 | -1 | 2e | m | | 0.57569 (16) | ¼ | 0.50820 (12) | 0.0087 (3) |
F2 | -1 | 2e | m | | -0.00979 (16) | ¼ | 0.36125 (12) | 0.0111 (3) |
F3 | -1 | 2e | m | | -0.01648 (16) | ¾ | 0.05539 (11) | 0.0070 (3) |
F4 | -1 | 2e | m | | 0.41009 (17) | ¼ | 0.17982 (12) | 0.0111 (3) |
F5 | -1 | 4f | 1 | | 0.36266 (12) | 0.03081 (13) | 0.64495 (8) | 0.0095 (2) |
F6 | -1 | 4f | 1 | | 0.29629 (11) | 0.06482 (11) | 0.39041 (8) | 0.00723 (17) |
F7 | -1 | 4f | 1 | | -0.22512 (11) | 0.45634 (12) | 0.06434 (9) | 0.0101 (2) |
F8 | -1 | 4f | 1 | | 0.10568 (12) | 0.44061 (12) | 0.16570 (8) | 0.0096 (2) |
O1 | -2 | 2e | m | | 0.0295 (3) | ¼ | 0.63603 (18) | 0.0216 (5) |
H1 | 1 | 2e | m | | -0.005 (4) | ¼ | 0.5354 (17) | 0.025 (4) |
H2 | 1 | 4f | 1 | 0.5 | 0.136 (5) | 0.162 (5) | 0.666 (3) | 0.025 (4) |
H3 | 1 | 4f | 1 | 0.5 | -0.037 (5) | 0.340 (5) | 0.698 (3) | 0.025 (4) |
O2 | -2 | 2e | m | | 0.4927 (3) | ¼ | 0.8865 (2) | 0.0239 (5) |
H4 | -2 | 4f | 1 | 0.5 | 0.393 (4) | 0.152 (6) | 0.919 (4) | 0.025 (4) |
H5 | -2 | 2e | m | | 0.614 (3) | ¼ | 0.944 (3) | 0.025 (4) |
H6 | -2 | 4f | 1 | 0.5 | 0.497 (6) | 0.318 (6) | 0.794 (3) | 0.025 (4) |
Na1 | 1 | 2e | m | | 0.71352 (11) | ¼ | 0.24193 (8) | 0.00537 (17) |
Tilt angle (°) comparison in the A2NaAl3F12 series
(A = Cs+, Rb+, K+, H3O+). top | Tilt angle for Al1–Al2–Al3 octahedra |
HTB–AlF3 | 13.7 |
Cs+ | 4.3 |
Rb+ | 19.7 - 14.3 - 3.5 |
K+ | 23.4 - 21.4 - 1.8 |
H3O+ (120 K) | 20.6 - 16.6 - 6.6 |
Selected distances (Å) of (H3O)2NaAl3F12 topAl1—F5 | 2x 1.7569 (8) | F1—Na1 | 2.8133 (14) |
Al1—F1 | 2x 1.8256 (3) | F2—Na1 | 2.2597 (14) |
Al1—F6 | 2x 1.8361 (7) | F3—Na1 | 3.6658 (14) |
Al2—F7 | 2x 1.7568 (8) | F4—Na1 | 2.2209 (14) |
Al2—F8 | 2x 1.8222 (8) | F5—Na1 | 2.3218 (10) |
Al2—F3 | 2x 1.8312 (3) | F6—Na1 | 3.5703 (11) |
Al3—F6 | 2x 1.8297 (8) | F7—Na1 | 2.3105 (11) |
Al3—F8 | 2x 1.8354 (9) | F8—Na1 | 3.1864 (11) |
Al3—F4 | 1.7340 (13) | | |
Al3—F2 | 1.7726 (13) | | |
Chosen angles (°) of (H3O)2NaAl3F12 topF1—Al1—F6 | 90.95 (4) | F4—Al3—F2 | 176.71 (6) |
F5—Al1—F1 | 90.88 (5) | F4—Al3—F6 | 92.90 (4) |
F5—Al1—F6 | 90.09 (4) | F2—Al3—F6 | 89.43 (4) |
F7—Al2—F8 | 89.81 (4) | F4—Al3—F8 | 90.46 (4) |
F7—Al2—F3 | 89.61 (5) | F2—Al3—F8 | 87.27 (4) |
F8—Al2—F3 | 88.80 (4) | F6—Al3—F8 | 176.34 (5) |
Calculated bond valence values in (H3O)2NaAl3F12. topAl1 | 2.97 | F1 | 0.94 | Na1 | 1.15 |
Al2 | 2.99 | F2 | 0.75 | | |
Al3 | 2.98 | F3 | 0.93 | | |
| | F4 | 0.83 | | |
| | F5 | 0.74 | | |
| | F6 | 0.92 | | |
| | F7 | 0.75 | | |
| | F8 | 0.93 | | |
Description of structurally related fluorides in terms of HTB layers,
connecting entities and the nature of the groups inserted in the cavities. top | HTB layers | Connecting entities | Cavities |
AMIIMIIIF6 pyrochlore | [(MII0.5MIII0.5)3F12] | MII0.5MIII0.5 | A |
(H2O)M2F6 pyrochlore | [MIII3F12] | MIII | H2O |
A2MIVCu3F12 | [Cu3F12] | MIV | A |
A2MIIMIIIF7 weberites | [(MIIIF2F4/2)(MIIF2F4/2)] | (MIIIF2) | A |
MIIMIIIF5(H2O)2 weberites | [(MIIIF2F4/2)2(MIIF4/2(H2O)2)] | MII(H2O)2 | |
(H2O)0.33MF3 | [MIIIF2F4/2] | Faxial | H2O |
FeIII2MIIF8(H2O)2 | [(FeIIIF2F4/2)(MIIF4/2(H2O)2)] | Faxial | |
Hydrogen bonding in (H3O)2NaAl3F12. topD | H | A | D—H | H···A | D···A | D-H···A angle |
O1 | H1 | F2 | 1.012 (17) | 1.710 (17) | 2.706 (2) | 167 (3) |
O1 | H2 | F5 | 1.01 (3) | 1.86 (4) | 2.812 (2) | 155 (3) |
O1 | H3 | F8 | 1.00 (3) | 2.10 (3) | 3.0750 (16) | 165 (3) |
O2 | H4 | F7 | 1.04 (4) | 1.82 (4) | 2.8406 (17) | 166 (3) |
O2 | H5 | F7 | 1.02 (2) | 2.168 (19) | 2.992 (2) | 136.8 (6) |
O2 | H5 | F7 | 1.02 (2) | 2.168 (19) | 2.992 (2) | 136.8 (6) |
O2 | H6 | F5 | 1.03 (3) | 2.02 (4) | 2.9507 (19) | 149 (3) |