Synthesis and Characterization of the New Manganese Hydroxide Chloride γ-Mn(OH)Cl.
Viktoria FalkowskiAlexander ZeugnerAnna IsaevaMichael RuckHubert HuppertzPublished in: European journal of inorganic chemistry (2018)
A new modification of Mn(OH)Cl was obtained under high-pressure/high-temperature conditions in a Walker-type multianvil device. The pale pink, hygroscopic compound crystallizes in the orthorhombic space group Pnma (no. 62) with a = 602.90(4), b = 350.98(2), c = 1077.69(7) pm, and V = 228 × 106 pm3. The layered centrosymmetric structure consists of edge-sharing Mn(OH)3Cl3 octahedra arranged in sheets parallel to the (001) plane. The comparatively long H···Cl distance of 275 pm suggests only weak hydrogen bonds between neighboring layers. Spin-polarized scalar-relativistic DFT+U calculations predict a non-conducting magnetically ordered ground state with a band gap of at least 3.2 eV and an effective magnetic moment of 4.65 µB/f. u. The experimentally determined magnetic response of Mn(OH)Cl is paramagnetic in the range of 10-300 K. The estimated moment of 5.6 µB/f. u. indicates the high-spin d 5 configuration of manganese(II). We find hints for a long-range magnetic ordering below 10 K.
Keyphrases
- transition metal
- room temperature
- density functional theory
- particulate matter
- air pollution
- molecularly imprinted
- high temperature
- polycyclic aromatic hydrocarbons
- heavy metals
- metal organic framework
- water soluble
- molecular dynamics
- healthcare
- single molecule
- social media
- molecular dynamics simulations
- mass spectrometry
- gold nanoparticles
- health information
- high resolution
- reduced graphene oxide
- liquid chromatography