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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ni(IO3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.12 Å) and two longer (2.14 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Ni(IO3)2 ribbons oriented in the (1, 0, 0) direction. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Ni(IO3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.89–2.73 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to six O2- atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2022

Removal of iodine (I- and IO3-) from aqueous solutions using CoAl and NiAl layered double hydroxides

The treatment of radioactive iodine released from nuclear power plants and radiological waste disposal sites is of great concern due to its high mobility and toxicity. In particular, iodide (I-) and iodate (IO3-) are the major iodine species of concern under various pHs and groundwater conditions. Herein, CoAl and NiAl layered double hydroxides (LDHs) were synthesized by a hydrothermal method and investigated to identify the removal mechanisms and efficiencies of both I- and IO3-. Both CoAl and NiAl LDHs exhibited rapid iodine removal processes within 20 min, following the pseudo-second-order model via ion-exchange with parent NO3- anion in the LDHs. The CoAl LDH’s maximum sorption capacities for I- and IO3- were about 1.67 and 2.16 mmol g-1, respectively, whereas for the NiAl LDH, these were about 2.10 and 2.26 mmol g-1, and they followed the Langmuir isotherm model. Interestingly, both the CoAl and NiAl LDHs showed a preferential ion-exchange affinity for IO3- over I-, which was attributed to the structural similarity of the IO3- and NO3- as well as new formation of secondary Co(or Ni)(IO3)2·2H2O phases. In addition, a desorption study indicated that the selectivity order was SO42- = IO3- = OH- > HCO3- > Cl- > NO3- = I- and demonstrated the higher retention of the IO3- than I- anion. This study provides insights into promising iodine sorbents and the different removal mechanisms of I- and IO3- using CoAl and NiAl LDHs.

Kang, Jaehyuk↗