The crystal structure of Sr(OH)2·8H2O has been determined at 20, 100 and 200 K from neutron diffraction data. The structure consists of double layers of H2O and OH- ions separated by Sr2+ along the c axis. The Sr2+ ions are eight-coordinated by water O atoms in a square antiprism configuration. Each H2O molecule is engaged in three hydrogen bonds. The OH- ions form chains of acceptor and donor bonds along the fourfold axis with O atoms engaged in four bonds with H2O molecules, such that both non-equivalent O atoms have square-pyramidal environments of five H atoms and the overall bonding configurations of distorted octahedra.
Supporting information
For all compounds, data collection: local; cell refinement: local; data reduction: local; program(s) used to solve structure: structure known; program(s) used to refine structure: UPALS (Lundgren, 1982).
Crystal data top
H18O10Sr | Dx = 1.885 (1) Mg m−3 Dm = yes Mg m−3 Dm measured by calculated |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | Cell parameters from 32 reflections |
a = 8.999 (1) Å | θ = 27–30° |
c = 11.566 (2) Å | µ = 0.32 mm−1 |
V = 936.6 (4) Å3 | T = 200 K K |
Z = 4 | Tetragonal bipyramid, colourless |
F(000) = -9.16 fm | 3.0 × 2.0 × 1.7 mm |
Data collection top
H6S at HFBR diffractometer | 509 reflections with > 3s |
Radiation source: reactor | Rint = 0.017 |
Ge (220) monochromator | θmax = 55°, θmin = 2° |
θ/2θ scans | h = 0→12 |
Absorption correction: analytical ? | k = −12→0 |
Tmin = 0.486, Tmax = 0.596 | l = 0→16 |
1423 measured reflections | 2 standard reflections every 60 min |
703 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | 0 constraints |
Least-squares matrix: full | Refined (anisotropically) |
R[F2 > 2σ(F2)] = 0.038 | 1/(s2(F2) + [0.02*F2]2 |
wR(F2) = 0.051 | (Δ/σ)max < 0.1 |
S = 1.07 | Δρmax = <2 % of largest O peak e Å−3 |
703 reflections | Δρmin = <2 % of largest O peak e Å−3 |
71 parameters | Extinction correction: type I, isotropic, Lorentzian mosaic |
0 restraints | |
Crystal data top
H18O10Sr | Z = 4 |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | µ = 0.32 mm−1 |
a = 8.999 (1) Å | T = 200 K K |
c = 11.566 (2) Å | 3.0 × 2.0 × 1.7 mm |
V = 936.6 (4) Å3 | |
Data collection top
H6S at HFBR diffractometer | 509 reflections with > 3s |
Absorption correction: analytical ? | Rint = 0.017 |
Tmin = 0.486, Tmax = 0.596 | 2 standard reflections every 60 min |
1423 measured reflections | intensity decay: none |
703 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.051 | Refined (anisotropically) |
S = 1.07 | (Δ/σ)max < 0.1 |
703 reflections | Δρmax = <2 % of largest O peak e Å−3 |
71 parameters | Δρmin = <2 % of largest O peak e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
Sr | 0.00000 | 0.00000 | 0.25000 | | Uij |
O1 | 0.00000 | 0.50000 | 0.09559 (12) | | Uij |
O2 | 0.00000 | 0.50000 | 0.34153 (12) | | Uij |
O3 | 0.09520 (9) | 0.22224 (9) | 0.12583 (6) | | Uij |
O4 | 0.09536 (9) | 0.22369 (9) | 0.87663 (6) | | Uij |
H1 | 0.0000 | 0.5000 | 0.0125 (2) | | Uij |
H2 | 0.0000 | 0.5000 | 0.2583 (2) | | Uij |
H3 | 0.0544 (2) | 0.3257 (2) | 0.1204 (1) | | Uij |
H4 | 0.2027 (2) | 0.2370 (2) | 0.1331 (1) | | Uij |
H5 | 0.0553 (2) | 0.3263 (2) | 0.8627 (1) | | Uij |
H6 | 0.0892 (2) | 0.2094 (2) | 0.9595 (1) | | Uij |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr | 0.0080 (2) | 0.0080 (2) | 0.0104 (4) | −0.0001 (5) | 0.0000 | 0.0000 |
O1 | 0.0147 (4) | 0.0147 (4) | 0.0137 (6) | 0.0000 | 0.0000 | 0.0000 |
O2 | 0.0156 (4) | 0.0156 (4) | 0.0132 (6) | 0.0000 | 0.0000 | 0.0000 |
O3 | 0.0152 (4) | 0.0138 (4) | 0.0203 (3) | −0.0003 (3) | 0.0018 (2) | 0.0004 (2) |
O4 | 0.0161 (4) | 0.0124 (4) | 0.0188 (4) | 0.0010 (3) | −0.0016 (2) | −0.0027 (2) |
H1 | 0.0321 (7) | 0.0321 (7) | 0.0192 (12) | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0344 (8) | 0.0344 (8) | 0.0198 (11) | 0.0000 | 0.0000 | 0.0000 |
H3 | 0.0261 (7) | 0.0226 (8) | 0.0297 (7) | 0.0039 (5) | 0.0016 (5) | 0.0011 (4) |
H4 | 0.0225 (6) | 0.0316 (7) | 0.0371 (7) | 0.0002 (5) | −0.0007 (5) | 0.0004 (5) |
H5 | 0.0269 (7) | 0.0201 (7) | 0.0281 (6) | 0.0029 (5) | −0.0017 (5) | −0.0008 (4) |
H6 | 0.0348 (7) | 0.0310 (7) | 0.0266 (6) | −0.0003 (6) | 0.0003 (5) | 0.0014 (6) |
Geometric parameters (Å, º) top
Sr—O3 | 2.6071 (8) | O1—H1 | 0.961 (3) |
Sr—O4 | 2.6331 (8) | O2—H2 | 0.963 (3) |
O3—O4 | 3.083 (1) | O3—H3 | 1.003 (2) |
O3—O4 | 3.089 (1) | O3—H4 | 0.980 (2) |
O3—O3 | 3.296 (2) | O4—H5 | 1.004 (2) |
O3—O4 | 3.370 (1) | O4—H6 | 0.970 (2) |
O4—O4 | 3.354 (2) | | |
| | | |
H1···O2 | 1.977 (3) | H4···O4 | 1.855 (2) |
O1···O2 | 2.938 (2) | O3···O4 | 2.827 (1) |
H2···O1 | 1.882 (3) | H5···O2 | 1.659 (2) |
O2···O1 | 2.844 (2) | O4···O2 | 2.662 (1) |
H3···O1 | 1.668 (2) | H6···O3 | 1.926 (2) |
O3···O1 | 2.666 (1) | O4···O3 | 2.882 (1) |
| | | |
H3—O3—H4 | 104.0 (1) | O2—H2—O1 | 180.00 |
H5—O3—H6 | 105.1 (1) | O3—H3—O1 | 172.4 (1) |
O1—O3—O4 | 98.85 (3) | O3—H4—O4 | 171.0 (1) |
O2—O4—O3 | 99.00 (4) | O4—H5—O2 | 176.3 (1) |
O1—H1—O2 | 180.00 | O4—H6—O3 | 167.9 (1) |
Crystal data top
H18O10Sr | Dx = 1.894 (1) Mg m−3 Dm = yes Mg m−3 Dm measured by calculated |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | Cell parameters from 32 reflections |
a = 8.990 (1) Å | θ = 27–30° |
c = 11.534 (2) Å | µ = 0.32 mm−1 |
V = 932.2 (4) Å3 | T = 100 K K |
Z = 4 | 3.0 × 2.0 × 1.7 mm |
F(000) = -9.16 fm | |
Data collection top
H6S at HFBR diffractometer | 535 reflections with > 3s |
Radiation source: reactor | Rint = 0.017 |
Ge (220) monochromator | θmax = 55°, θmin = 2° |
θ/2θ scans | h = 0→12 |
Absorption correction: analytical ? | k = −12→0 |
Tmin = 0.486, Tmax = 0.596 | l = 0→16 |
1419 measured reflections | 2 standard reflections every 60 min |
701 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | 0 constraints |
Least-squares matrix: full | Refined (anisotropically) |
R[F2 > 2σ(F2)] = 0.037 | 1/(s2(F2) + [0.02*F2]2 |
wR(F2) = 0.050 | (Δ/σ)max < 0.1 |
S = 1.13 | Δρmax = <2 % of largest O peak e Å−3 |
701 reflections | Δρmin = <2 % of largest O peak e Å−3 |
71 parameters | Extinction correction: type I, isotropic, Lorentzian mosaic |
0 restraints | |
Crystal data top
H18O10Sr | Z = 4 |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | µ = 0.32 mm−1 |
a = 8.990 (1) Å | T = 100 K K |
c = 11.534 (2) Å | 3.0 × 2.0 × 1.7 mm |
V = 932.2 (4) Å3 | |
Data collection top
H6S at HFBR diffractometer | 535 reflections with > 3s |
Absorption correction: analytical ? | Rint = 0.017 |
Tmin = 0.486, Tmax = 0.596 | 2 standard reflections every 60 min |
1419 measured reflections | intensity decay: none |
701 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.037 | 0 restraints |
wR(F2) = 0.050 | Refined (anisotropically) |
S = 1.13 | (Δ/σ)max < 0.1 |
701 reflections | Δρmax = <2 % of largest O peak e Å−3 |
71 parameters | Δρmin = <2 % of largest O peak e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
Sr | 0.00000 | 0.00000 | 0.25000 | | Uij |
O1 | 0.00000 | 0.50000 | 0.09538 (11) | | Uij |
O2 | 0.00000 | 0.50000 | 0.34108 (11) | | Uij |
O3 | 0.09559 (8) | 0.22235 (8) | 0.12558 (5) | | Uij |
O4 | 0.09574 (8) | 0.22363 (8) | 0.87655 (5) | | Uij |
H1 | 0.0000 | 0.5000 | 0.0118 (2) | | Uij |
H2 | 0.0000 | 0.5000 | 0.2573 (2) | | Uij |
H3 | 0.0543 (1) | 0.3256 (1) | 0.1201 (1) | | Uij |
H4 | 0.2029 (2) | 0.2370 (2) | 0.1329 (1) | | Uij |
H5 | 0.0556 (2) | 0.3266 (1) | 0.8625 (1) | | Uij |
H6 | 0.0893 (1) | 0.2093 (2) | 0.9601 (1) | | Uij |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr | 0.0054 (2) | 0.0054 (2) | 0.0067 (3) | −0.0005 (4) | 0.0000 | 0.0000 |
O1 | 0.0095 (3) | 0.0095 (3) | 0.0098 (5) | 0.0000 | 0.0000 | 0.0000 |
O2 | 0.0102 (3) | 0.0102 (3) | 0.0087 (6) | 0.0000 | 0.0000 | 0.0000 |
O3 | 0.0105 (4) | 0.0094 (4) | 0.0133 (3) | −0.0005 (2) | 0.0007 (2) | 0.0022 (2) |
O4 | 0.0107 (3) | 0.0081 (3) | 0.0124 (3) | 0.0005 (2) | −0.0008 (2) | −0.0014 (2) |
H1 | 0.0298 (7) | 0.0298 (7) | 0.0136 (11) | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0295 (7) | 0.0295 (7) | 0.0151 (10) | 0.0000 | 0.0000 | 0.0000 |
H3 | 0.0218 (6) | 0.0175 (7) | 0.0259 (6) | 0.0042 (5) | 0.0002 (4) | 0.0005 (4) |
H4 | 0.0163 (6) | 0.0269 (6) | 0.0310 (6) | −0.0007 (5) | −0.0012 (4) | 0.0020 (5) |
H5 | 0.0232 (6) | 0.0172 (6) | 0.0238 (5) | 0.0040 (5) | −0.0013 (4) | −0.0001 (4) |
H6 | 0.0306 (6) | 0.0256 (6) | 0.0192 (5) | −0.0003 (5) | 0.0009 (5) | 0.0022 (5) |
Geometric parameters (Å, º) top
Sr—O3 | 2.6065 (7) | O1—H1 | 0.964 (3) |
Sr—O4 | 2.6295 (7) | O2—H2 | 0.967 (3) |
O3—O4 | 3.083 (1) | O3—H3 | 1.001 (2) |
O3—O4 | 3.088 (1) | O3—H4 | 0.977 (2) |
O3—O3 | 3.292 (1) | O4—H5 | 1.007 (2) |
O3—O4 | 3.367 (1) | O4—H6 | 0.974 (2) |
O4—O4 | 3.342 (1) | | |
| | | |
H1···O2 | 1.970 (3) | H4···O4 | 1.848 (2) |
O1···O2 | 2.933 (2) | O3···O4 | 2.817 (1) |
H2···O1 | 1.867 (3) | H5···O2 | 1.656 (1) |
O2···O1 | 2.834 (2) | O4···O2 | 2.661 (1) |
H3···O1 | 1.667 (2) | H6···O3 | 1.913 (2) |
O3···O1 | 2.663 (1) | O4···O3 | 2.872 (1) |
| | | |
H3—O3—H4 | 104.2 (1) | O2—H2—O1 | 180.00 |
H5—O3—H6 | 105.0 (1) | O3—H3—O1 | 172.3 (1) |
O1—O3—O4 | 98.92 (3) | O3—H4—O4 | 171.1 (1) |
O2—O4—O3 | 99.05 (4) | O4—H5—O2 | 176.4 (1) |
O1—H1—O2 | 180.00 | O4—H6—O3 | 167.8 (1) |
Crystal data top
H18O10Sr | Dx = 1.899 (1) Mg m−3 Dm = yes Mg m−3 Dm measured by calculated |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | Cell parameters from 32 reflections |
a = 8.984 (1) Å | θ = 27–30° |
c = 11.517 (2) Å | µ = 0.32 mm−1 |
V = 929.6 (4) Å3 | T = 20 K K |
Z = 4 | 3.0 × 2.0 × 1.7 mm |
F(000) = -9.16 fm | |
Data collection top
H6S at HFBR diffractometer | 553 reflections with > 3s |
Radiation source: reactor | Rint = 0.012 |
Ge (220) monochromator | θmax = 55°, θmin = 2° |
θ/2θ scans | h = 0→12 |
Absorption correction: analytical ? | k = −12→0 |
Tmin = 0.486, Tmax = 0.596 | l = 0→16 |
1539 measured reflections | 2 standard reflections every 60 min |
699 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | 0 constraints |
Least-squares matrix: full | Refined (anisotropically) |
R[F2 > 2σ(F2)] = 0.031 | 1/(s2(F2) + [0.02*F2]2 |
wR(F2) = 0.044 | (Δ/σ)max < 0.1 |
S = 1.08 | Δρmax = <2 % of largest O peak e Å−3 |
699 reflections | Δρmin = <2 % of largest O peak e Å−3 |
71 parameters | Extinction correction: type I, isotropic, Lorentzian mosaic |
0 restraints | |
Crystal data top
H18O10Sr | Z = 4 |
Mr = 265.76 | Neutron radiation, λ = 1.1594 (1) Å |
Tetragonal, P4/ncc | µ = 0.32 mm−1 |
a = 8.984 (1) Å | T = 20 K K |
c = 11.517 (2) Å | 3.0 × 2.0 × 1.7 mm |
V = 929.6 (4) Å3 | |
Data collection top
H6S at HFBR diffractometer | 553 reflections with > 3s |
Absorption correction: analytical ? | Rint = 0.012 |
Tmin = 0.486, Tmax = 0.596 | 2 standard reflections every 60 min |
1539 measured reflections | intensity decay: none |
699 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.031 | 0 restraints |
wR(F2) = 0.044 | Refined (anisotropically) |
S = 1.08 | (Δ/σ)max < 0.1 |
699 reflections | Δρmax = <2 % of largest O peak e Å−3 |
71 parameters | Δρmin = <2 % of largest O peak e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
Sr | 0.00000 | 0.00000 | 0.25000 | | Uij |
O1 | 0.00000 | 0.50000 | 0.09518 (9) | | Uij |
O2 | 0.00000 | 0.50000 | 0.34096 (9) | | Uij |
O3 | 0.09543 (6) | 0.22219 (7) | 0.12549 (5) | | Uij |
O4 | 0.09587 (6) | 0.22366 (7) | 0.87655 (5) | | Uij |
H1 | 0.0000 | 0.5000 | 0.0112 (2) | | Uij |
H2 | 0.0000 | 0.5000 | 0.2574 (2) | | Uij |
H3 | 0.0544 (1) | 0.3259 (1) | 0.1201 (1) | | Uij |
H4 | 0.2030 (1) | 0.2374 (2) | 0.1327 (1) | | Uij |
H5 | 0.0554 (1) | 0.3266 (1) | 0.8623 (1) | | Uij |
H6 | 0.0892 (1) | 0.2096 (1) | 0.9602 (1) | | Uij |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr | 0.0021 (2) | 0.0021 (2) | 0.0030 (3) | 0.0002 (4) | 0.0000 | 0.0000 |
O1 | 0.0059 (2) | 0.0059 (2) | 0.0064 (5) | 0.0000 | 0.0000 | 0.0000 |
O2 | 0.0062 (3) | 0.0062 (3) | 0.0056 (5) | 0.0000 | 0.0000 | 0.0000 |
O3 | 0.0063 (3) | 0.0056 (3) | 0.0081 (2) | −0.0002 (2) | 0.0005 (2) | 0.0010 (2) |
O4 | 0.0068 (3) | 0.0048 (3) | 0.0075 (3) | 0.0003 (2) | −0.0004 (2) | −0.0005 (2) |
H1 | 0.0255 (6) | 0.0255 (6) | 0.0108 (9) | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0259 (6) | 0.0259 (6) | 0.0114 (9) | 0.0000 | 0.0000 | 0.0000 |
H3 | 0.0187 (5) | 0.0141 (5) | 0.0214 (5) | 0.0042 (4) | −0.0001 (4) | 0.0002 (3) |
H4 | 0.0122 (5) | 0.0227 (5) | 0.0269 (5) | −0.0001 (4) | −0.0018 (3) | 0.0015 (4) |
H5 | 0.0202 (5) | 0.0138 (5) | 0.0199 (4) | 0.0039 (4) | −0.0006 (4) | 0.0009 (3) |
H6 | 0.0280 (5) | 0.0229 (5) | 0.0140 (4) | 0.0007 (4) | 0.0005 (4) | 0.0022 (4) |
Geometric parameters (Å, º) top
Sr—O3 | 2.6031 (6) | O1—H1 | 0.967 (2) |
Sr—O4 | 2.6275 (6) | O2—H2 | 0.963 (2) |
O3—O4 | 3.081 (1) | O3—H3 | 1.004 (1) |
O3—O4 | 3.083 (1) | O3—H4 | 0.980 (1) |
O3—O3 | 3.289 (1) | O4—H5 | 1.007 (1) |
O3—O4 | 3.364 (1) | O4—H6 | 0.974 (1) |
O4—O4 | 3.337 (1) | | |
| | | |
H1···O2 | 1.961 (2) | H4···O4 | 1.843 (1) |
O1···O2 | 2.928 (2) | O3···O4 | 2.816 (1) |
H2···O1 | 1.868 (2) | H5···O2 | 1.654 (1) |
O2···O1 | 2.831 (2) | O4···O2 | 2.660 (1) |
H3···O1 | 1.664 (1) | H6···O3 | 1.908 (1) |
O3···O1 | 2.661 (1) | O4···O3 | 2.867 (1) |
| | | |
H3—O3—H4 | 103.8 (1) | O2—H2—O1 | 180.00 |
H5—O3—H6 | 105.0 (1) | O3—H3—O1 | 172.3 (1) |
O1—O3—O4 | 98.87 (2) | O3—H4—O4 | 171.3 (1) |
O2—O4—O3 | 99.09 (3) | O4—H5—O2 | 176.2 (1) |
O1—H1—O2 | 180.00 | O4—H6—O3 | 167.9 (1) |
Experimental details
| (SrOH_n200) | (SrOH_n100) | (SrOH_n20) |
Crystal data |
Chemical formula | H18O10Sr | H18O10Sr | H18O10Sr |
Mr | 265.76 | 265.76 | 265.76 |
Crystal system, space group | Tetragonal, P4/ncc | Tetragonal, P4/ncc | Tetragonal, P4/ncc |
Temperature (K) | 200 K | 100 K | 20 K |
a, c (Å) | 8.999 (1), 11.566 (2) | 8.990 (1), 11.534 (2) | 8.984 (1), 11.517 (2) |
V (Å3) | 936.6 (4) | 932.2 (4) | 929.6 (4) |
Z | 4 | 4 | 4 |
Radiation type | Neutron, λ = 1.1594 (1) Å | Neutron, λ = 1.1594 (1) Å | Neutron, λ = 1.1594 (1) Å |
µ (mm−1) | 0.32 | 0.32 | 0.32 |
Crystal size (mm) | 3.0 × 2.0 × 1.7 | 3.0 × 2.0 × 1.7 | 3.0 × 2.0 × 1.7 |
|
Data collection |
Diffractometer | H6S at HFBR diffractometer | H6S at HFBR diffractometer | H6S at HFBR diffractometer |
Absorption correction | Analytical | Analytical | Analytical |
Tmin, Tmax | 0.486, 0.596 | 0.486, 0.596 | 0.486, 0.596 |
No. of measured, independent and observed ( > 3s) reflections | 1423, 703, 509 | 1419, 701, 535 | 1539, 699, 553 |
Rint | 0.017 | 0.017 | 0.012 |
(sin θ/λ)max (Å−1) | 0.707 | 0.707 | 0.707 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.038, 0.051, 1.07 | 0.037, 0.050, 1.13 | 0.031, 0.044, 1.08 |
No. of reflections | 703 | 701 | 699 |
No. of parameters | 71 | 71 | 71 |
H-atom treatment | Refined (anisotropically) | Refined (anisotropically) | Refined (anisotropically) |
(Δ/σ)max | < 0.1 | < 0.1 | < 0.1 |
Δρmax, Δρmin (e Å−3) | <2 % of largest O peak, <2 % of largest O peak | <2 % of largest O peak, <2 % of largest O peak | <2 % of largest O peak, <2 % of largest O peak |
Selected geometric parameters (Å, º) for (SrOH_n200) topSr—O3 | 2.6071 (8) | O1—H1 | 0.961 (3) |
Sr—O4 | 2.6331 (8) | O2—H2 | 0.963 (3) |
O3—O4 | 3.083 (1) | O3—H3 | 1.003 (2) |
O3—O4 | 3.089 (1) | O3—H4 | 0.980 (2) |
O3—O3 | 3.296 (2) | O4—H5 | 1.004 (2) |
O3—O4 | 3.370 (1) | O4—H6 | 0.970 (2) |
O4—O4 | 3.354 (2) | | |
| | | |
H3—O3—H4 | 104.0 (1) | H5—O3—H6 | 105.1 (1) |
Selected geometric parameters (Å, º) for (SrOH_n100) topSr—O3 | 2.6065 (7) | O1—H1 | 0.964 (3) |
Sr—O4 | 2.6295 (7) | O2—H2 | 0.967 (3) |
O3—O4 | 3.083 (1) | O3—H3 | 1.001 (2) |
O3—O4 | 3.088 (1) | O3—H4 | 0.977 (2) |
O3—O3 | 3.292 (1) | O4—H5 | 1.007 (2) |
O3—O4 | 3.367 (1) | O4—H6 | 0.974 (2) |
O4—O4 | 3.342 (1) | | |
| | | |
H3—O3—H4 | 104.2 (1) | H5—O3—H6 | 105.0 (1) |
Selected geometric parameters (Å, º) for (SrOH_n20) topSr—O3 | 2.6031 (6) | O1—H1 | 0.967 (2) |
Sr—O4 | 2.6275 (6) | O2—H2 | 0.963 (2) |
O3—O4 | 3.081 (1) | O3—H3 | 1.004 (1) |
O3—O4 | 3.083 (1) | O3—H4 | 0.980 (1) |
O3—O3 | 3.289 (1) | O4—H5 | 1.007 (1) |
O3—O4 | 3.364 (1) | O4—H6 | 0.974 (1) |
O4—O4 | 3.337 (1) | | |
| | | |
H3—O3—H4 | 103.8 (1) | H5—O3—H6 | 105.0 (1) |