Deformation density in magnesium sulfite hexahydrate

Bats, Jan W.; Fuess, H.; Elerman, Y.

doi:10.1107/s0108768186097719

Cited by 10 publications

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“…No atomic position in Table 2 determined by Bats et al (1986) at 120 K is further than 1.2 Å from the corresponding location in the space group R32, hence the criteria for ferroelectricity are clearly satisfied, see x1.2. coordinates at $ 298 K in Table S1 are comparable to those in Table 2, but with significantly smaller Á magnitudes, suggesting a strong thermal dependence.…”

Section: Mgso 3 á6h 2 O Familymentioning

confidence: 98%

“…Confirmed family members including MgSeO 3 Á6H 2 O, MgTeO 3 Á6H 2 O and NiSO 3 Á6H 2 O are also expected to be ferroelectric. The structure of MgSO 3 Á6H 2 O Table 2 Atomic positions for MgSO 3 Á6H 2 O at 120 K (Bats et al, 1986) with hypothetical x´y´z´coordinates in the space group R32 and the Áx, Áy, Áz and u iso displacements in Å .…”

Section: Mgso 3 á6h 2 O Familymentioning

confidence: 99%

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Systematic prediction of new ferroelectrics in space group R3. I

Abrahams

2006

Acta Crystallogr Sect B

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Release 2005/1 of the Inorganic Crystal Structure Database contains 158 entries under the space group R3. The first 81 together with 15 related entries include 52 different structure types, 10 of which represent families that have two or more isostructural members. There are 18 types that satisfy the structural criteria for ferroelectricity with a confidence level that necessarily depends upon the reliability of each structural determination. Among them, (LiTaO3)9.Ta2O5 and the CsCd(NO2) family are known ferroelectrics. The remaining 16 include the high-intensity higher-order harmonic generator II-BaB2O4, not previously recognized as ferroelectric. The other predicted ferroelectrics are Te(OH)6.NaF, the MgSO3.6H2O family, Li3P3O9.3H2O, SeNbF9, Al2(H2PO4)3PO4.6H2O, [Cr(OCN2H4)6].[(Co(NH3)2(NO2)4]3.(H2O)(1.5)], NaZnBr3.5H2O, III-Ag3SI, Tl2S, the Ba3Yb4O9 family, the Fe(10.7)Ru(1.3)As5 family, Sr17Ta10S42, Pb8Sb3 and the Sc7I12C family. Six structures reported in the space group R3 most likely exhibit mirror symmetry, with three experimental confirmations. The other 19 structures are most likely nonpolar, with six experimental confirmations. The capacity for physical property prediction by the remaining ten structures is shown to be in doubt. Thus, 46% of the present 52 inorganic structure types initially determined in the space group R3 and 35% of those currently assigned to R3 more likely exhibit an additional inversion center, mirror or glide plane, strongly exceeding the recently reported error rate of approximately 11% in organic structures.

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Section: Mgso 3 á6h 2 O Familymentioning

confidence: 98%

Section: Mgso 3 á6h 2 O Familymentioning

confidence: 99%

Systematic prediction of new ferroelectrics in space group R3. I

Abrahams

2006

Acta Crystallogr Sect B

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“…No O-H⋯S hydrogen bonds could be found even in the M-S-O-H (M = Mg, Ni, Co) systems. 11,12 During our hunt for a new material as a positive electrode for lithium ion batteries, the Na 2 S 2 O 3 •5H 2 O-CH 3 COOLi-(CH 3 COO) 2 Mn•4H 2 O and Na 2 SO 3 -LiF-(CH 3 COO) 2 Mn•4H 2 O systems were investigated using hydrothermal synthesis. The new phases Mn 2 (OH) 2 SO 3 , Mn 2 F(OH)SO 3 , and Mn 5 (OH) 4 -(H 2 O) 2 [SO 3 ] 2 [SO 4 ], not electrochemically active, were discovered and their crystal structures have been solved using single crystal X-ray diffraction (XRD) data.…”

Section: Introductionmentioning

confidence: 99%

Single crystal growth of the novel Mn2(OH)2SO3, Mn2F(OH)SO3, and Mn5(OH)4(H2O)2[SO3]2[SO4] compounds using a hydrothermal method

2013

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The new compounds Mn2(OH)2SO3, Mn2F(OH)SO3, and Mn5(OH)4(H2O)2[SO3]2[SO4] were synthesized using a hydrothermal route and their crystal structures were determined using single crystal X-ray diffraction data. Mn2(OH)2SO3 and Mn2F(OH)SO3 crystallized with the space group Pnma, a = 7.3580(14), b = 10.3429(20), c = 5.7611(11) Å, Z = 4; and a = 7.413(4), b = 10.139(5), c = 5.717(3) Å, Z = 4, respectively, whereas Mn5(OH)4(H2O)2[SO3]2[SO4] crystallized with the space group P2(1)/m, a = 7.6117(7), b = 8.5326(7), c = 10.9273(9) Å, β = 101.6005(13)°, Z = 2. Mn2(OH)2SO3 and Mn2F(OH)SO3 consist of a 3D-framework of manganese octahedra sharing corners and edges and giving rise to 1D-tunnels along the a axis in which are located the sulfur atoms, whereas Mn5(OH)4(H2O)2[SO3]2[SO4] consists of a 3D-framework of MnO5, MnO6, SO3, and SO4 polyhedra. Mn5(OH)4(H2O)2[SO3]2[SO4] is the first transition metal mixed sulfate-sulfite inorganic compound. Bent and symmetrically bifurcated hydrogen bonds were observed in these materials.

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“…Table S11 lists M–OH 2 and O(H)···X distances (X = F, O, N) for the four M(H 2 O) 6 (Z) structures and the structures of other relevant hexahydrate salts of Mg, Co, Ni, and Zn, including Mg(H 2 O) 6 (B 12 H 12 ), Mg(H 2 O) 6 (B 12 H 12 )·6H 2 O, Mg(H 2 O) 6 (SiF 6 ), Mg(H 2 O) 6 (B 10 H 10 )·4H 2 O, Mg(H 2 O) 6 (B(CN) 4 ) 2 , Mg(H 2 O) 6 (SO 4 ), Mg(H 2 O) 6 (UO 2 (EtCO 2 ) 3 ) 2 , Mg(H 2 O) 6 (SO 3 ), (NH 2 Me 2 ) 2 Co(H 2 O) 6 (SO 4 ) 2 ·2H 2 O, Cs 2 (Co(H 2 O) 6 ) 3 (HPO 3 ) 4 , Ni(H 2 O) 6 (B 12 H 12 )·6H 2 O, Ni(H 2 O) 6 (VOF 4 (H 2 O)), Ni(H 2 O) 6 (TiF 6 ), K 2 Zn(H 2 O) 6 (SO 4 ) 2 , Zn(H 2 O) 6 (B 12 H 12 )·6H 2 O, and [Zn(H 2 O) 6 ] 2 (ZrF 8 ) . It is clear that the ranges of, and average, M–OH 2 distances and the ranges of O(H)···X distances do not depend on the size of, or the charge on, the counteranion.…”

Section: Resultsmentioning

confidence: 99%

Manifestations of Weak O–H···F Hydrogen Bonding in M(H₂O)_n(B₁₂F₁₂) Salt Hydrates: Unusually Sharp Fourier Transform Infrared ν(OH) Bands and Latent Porosity (M = Mg–Ba, Co, Ni, Zn)

et al. 2018

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Eight M(H2O) n (Z) salt hydrates were characterized by single-crystal X-ray diffraction (Z2– = B12F12 2–): M = Ca, Sr, n = 7; M = Mg, Co, Ni, Zn, n = 6; M = Ba, n = 4, 5. Weak O–H···F hydrogen bonding between the M(H2O) n 2+ cations and Z2– resulted in room-temperature Fourier transform infrared (FTIR) spectra having sharp ν(OH) bands, with full widths at half max of 10–30 cm–1, which are much more narrow than ν(OH) bands in room temperature FTIR spectra of most salt hydrates. Clearly resolved νasym(OH/OD) and νsym(OH/OD) bands with Δν(OH) as small as 17 cm–1 and Δν(OD) as small as 11 cm–1 were observed (Δν(OX) = νasym(OX) – νsym(OX)). The isomorphic hexahydrates (R3̅) have two fac-(H2O)3 sets of H2O ligands and nearly octahedral coordination spheres. They exhibited four resolvable ν(OH) bands, one νasym(OH)/νsym(OH) pair for H2O ligands with longer O(H)···F distances and one νasym(OH)/νsym(OH) pair for H2O ligands with shorter O(H)···F distances. The ν(OH) bands for the three H2O molecules with shorter, slightly stronger O(H)···F hydrogen bonds were broader, more intense, and red-shifted by ca. 25 cm–1 relative to the bands for the three other H2O molecules, the first time that such small differences in relatively weak O(H)···F hydrogen bonds in the same crystalline hexahydrate have resulted in observable IR spectroscopic differences at room temperature. For the first time room temperature ν(OH) values for salt hexahydrates showed the monotonic progression Mg2+ > Co2+ > Ni2+ > Zn2+, essentially the same progression as the pK a values for these metal ions in aqueous solution. A further manifestation of the weak O–H···F hydrogen bonding in these hydrates is the latent porosity exhibited by Ba(H2O)5,8(Z), Sr(H2O) n,m (Z), and Ca(H2O)4,6(Z). Finally, the H2O/D2O exchange reaction Co(D2O)6(Z) → Co(H2O)6(Z) was ca. 50% complete in 1 h at 50 °C in N2/17 Torr H2O(g).

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Deformation density in magnesium sulfite hexahydrate

Cited by 10 publications

References 0 publications

Systematic prediction of new ferroelectrics in space group R3. I

Systematic prediction of new ferroelectrics in space group R3. I

Single crystal growth of the novel Mn2(OH)2SO3, Mn2F(OH)SO3, and Mn5(OH)4(H2O)2[SO3]2[SO4] compounds using a hydrothermal method

Manifestations of Weak O–H···F Hydrogen Bonding in M(H₂O)_n(B₁₂F₁₂) Salt Hydrates: Unusually Sharp Fourier Transform Infrared ν(OH) Bands and Latent Porosity (M = Mg–Ba, Co, Ni, Zn)

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Deformation density in magnesium sulfite hexahydrate

Cited by 10 publications

References 0 publications

Systematic prediction of new ferroelectrics in space group R3. I

Systematic prediction of new ferroelectrics in space group R3. I

Single crystal growth of the novel Mn2(OH)2SO3, Mn2F(OH)SO3, and Mn5(OH)4(H2O)2[SO3]2[SO4] compounds using a hydrothermal method

Manifestations of Weak O–H···F Hydrogen Bonding in M(H2O)n(B12F12) Salt Hydrates: Unusually Sharp Fourier Transform Infrared ν(OH) Bands and Latent Porosity (M = Mg–Ba, Co, Ni, Zn)

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Manifestations of Weak O–H···F Hydrogen Bonding in M(H₂O)_n(B₁₂F₁₂) Salt Hydrates: Unusually Sharp Fourier Transform Infrared ν(OH) Bands and Latent Porosity (M = Mg–Ba, Co, Ni, Zn)