Synthesis and Characterization of the New Manganese Hydroxide Chloride γ-Mn(OH)Cl.

ABSTRACT: 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

SUBMITTER: Falkowski V 

PROVIDER: S-EPMC6334172 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature