The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theore...The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theoretical models of Mn-substituted AFN have been built and optimized to obtain their stable conformation. In terms of the host-guest non-bonding interaction and the framework energies, the Mn(Ⅱ)-substituted sites and the bonded sites of two H2O molecules can be well predicted for MnAPO-14. The simulated structure is in good agreement with that of experimental MnAPO-14. Calculation results suggest that the replacement site of Al by Mn(Ⅱ) atom in AFN is dramatically effected by the guest molecules of organic templating resided in the channels, which is corresponding to the host-guest charge-density matching principle. This work will be helpful for the better understanding the structures of metal-substituted microporous materials.展开更多
A three-dimensional manganese（Ⅱ）-substituted aluminum phosphate, Mn3Al6（PO4）12·4tren·11H2O[tren is tris（2-aminoethyl）amine], was synthesized hydrothermally. Its structure was determined by single-crys...A three-dimensional manganese（Ⅱ）-substituted aluminum phosphate, Mn3Al6（PO4）12·4tren·11H2O[tren is tris（2-aminoethyl）amine], was synthesized hydrothermally. Its structure was determined by single-crystal X-ray diffraction analysis and further characterized by X-ray powder diffraction, ICP, TG analyses and magnetic susceptibility measurements. It crystallizes in the cubicsystem, space group I-43m（No. 217） with a=1.683 51（4）nm, V=4.771 4（2） nm3, Z=2, R1=0.043 9 and wR2=0.132 4[I>2σ（I）]. The open framework built up from strict alternation of TO4/AlO4 and PO4 tetrahedra through corner-sharing vertex oxygen atoms. It contains 12-membered ring channels. The Mn atoms of the framework are bivalence proved by magnetic susceptibility measurements.展开更多
Open-framework metal phosphates have been the subject of intense research owing to their interesting structural chemistry and potential applications in catalysis and ion exchange. The gallium phosphate family has exhi...Open-framework metal phosphates have been the subject of intense research owing to their interesting structural chemistry and potential applications in catalysis and ion exchange. The gallium phosphate family has exhibits rich structural chemistry. A novel gallium phosphate Ga3P2O8(OH)3(H2O)(GaPO-CJ36) has been prepared in a hydrothermal reaction system of GaO(OH)-H3PO4-Co(chxn)3Cl3-H2O at 180 ℃ for 7 days. Single-crystal X-ray analysis shows that GaPO-CJ36 crystallizes in the P21 / c space group with a=1.833 35(12) nm, b=0.503 94(3) nm, c=1.062 90(9) nm, V=0.982 01(12) nm3, and Z=4. The connection of GaO2(OH)3(H2O) octahedra, PO4 and GaO4 tetrahedra through vertex oxygen atoms forms a three-dimensional open framework, which contains 8-ring channels along the 010 direction. Its structure is composed of interesting 344484 cages, which have not been found in known gallium phosphates. CSD: 416779.展开更多
文摘The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theoretical models of Mn-substituted AFN have been built and optimized to obtain their stable conformation. In terms of the host-guest non-bonding interaction and the framework energies, the Mn(Ⅱ)-substituted sites and the bonded sites of two H2O molecules can be well predicted for MnAPO-14. The simulated structure is in good agreement with that of experimental MnAPO-14. Calculation results suggest that the replacement site of Al by Mn(Ⅱ) atom in AFN is dramatically effected by the guest molecules of organic templating resided in the channels, which is corresponding to the host-guest charge-density matching principle. This work will be helpful for the better understanding the structures of metal-substituted microporous materials.
文摘A three-dimensional manganese（Ⅱ）-substituted aluminum phosphate, Mn3Al6（PO4）12·4tren·11H2O[tren is tris（2-aminoethyl）amine], was synthesized hydrothermally. Its structure was determined by single-crystal X-ray diffraction analysis and further characterized by X-ray powder diffraction, ICP, TG analyses and magnetic susceptibility measurements. It crystallizes in the cubicsystem, space group I-43m（No. 217） with a=1.683 51（4）nm, V=4.771 4（2） nm3, Z=2, R1=0.043 9 and wR2=0.132 4[I>2σ（I）]. The open framework built up from strict alternation of TO4/AlO4 and PO4 tetrahedra through corner-sharing vertex oxygen atoms. It contains 12-membered ring channels. The Mn atoms of the framework are bivalence proved by magnetic susceptibility measurements.
文摘Open-framework metal phosphates have been the subject of intense research owing to their interesting structural chemistry and potential applications in catalysis and ion exchange. The gallium phosphate family has exhibits rich structural chemistry. A novel gallium phosphate Ga3P2O8(OH)3(H2O)(GaPO-CJ36) has been prepared in a hydrothermal reaction system of GaO(OH)-H3PO4-Co(chxn)3Cl3-H2O at 180 ℃ for 7 days. Single-crystal X-ray analysis shows that GaPO-CJ36 crystallizes in the P21 / c space group with a=1.833 35(12) nm, b=0.503 94(3) nm, c=1.062 90(9) nm, V=0.982 01(12) nm3, and Z=4. The connection of GaO2(OH)3(H2O) octahedra, PO4 and GaO4 tetrahedra through vertex oxygen atoms forms a three-dimensional open framework, which contains 8-ring channels along the 010 direction. Its structure is composed of interesting 344484 cages, which have not been found in known gallium phosphates. CSD: 416779.
