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DOE OSTI2020

Materials Data on SmH18(IO3)3 by Materials Project

Sm(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Sm(H2O)9 clusters. In each Sm(H2O)9 cluster, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.47–2.52 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH18(IO3)3 by Materials Project

Gd(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.45–2.51 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(IO3)3 by Materials Project

K(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.61 Å) O–I bond lengths. In the seventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.84 Å) and one longer (2.60 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted octahedral geometry to six O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(IO3)3 by Materials Project

NaCu(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 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. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, 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 Na1+, one Cu2+, and one I5+ atom. The O–I bond length is 1.87 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cu2+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.87 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction

Magnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed rational design principles, we successfully synthesized a Fe(IO 3 ) 3 polycrystalline sample and single crystals by using a new simplified low-temperature pathway, which is experimentally feasible for extending materials growth of transition metal iodates. Single crystal X-ray and powder synchrotron X-ray diffraction measurements demonstrated that Fe(IO 3 ) 3 crystallizes in the polar chiral hexagonal lattice with space group P63. The combined structural features of the macroscopic electric polarization along the c-axis stemming from the coalignment of the stereoactive lone-pairs of the IO 3 – trigonal pyramid and the magnetic Fe 3+ cation residing on the 3-fold rotation axis were selected to promote asymmetric exchange coupling. We find evidence of a predicted skyrmion phase at 14 K ≤ T ≤ 16 K and 2.5 T ≤ μ 0 H ≤ 3.2 T driven by a Dzyaloshinskii–Moriya (DM) interaction, a conclusion supported by the appreciable DM exchange and the zero-field spiral antiferromagnetic ground state of Fe(IO 3 ) 3 deduced from neutron diffraction experiments. The associated magnetic modulation wavelength of the putative skyrmions is expected to be short ~18 nm, comparable to the period of the DM-driven incommensurate order. This work links stereoactive lone-pair electron effects to enhanced DM interaction, demonstrating a new approach for chemical guidelines in the search for skyrmionic states of matter.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH2I3O10 by Materials Project

Gd(IO3)3H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one Gd(IO3)3 framework. In the Gd(IO3)3 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.65 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Competitive TcO4-, IO3-, and CrO42- Incorporation into Ettringite

Ettringite is a naturally occurring mineral found in cementitious matrices that is known for its ability to incorporate environmentally mobile oxyanion contaminants. To better assess this immobilization mechanism for contaminants within cementitious waste forms intended for nuclear waste storage, this work explores how mixed oxyanion contaminants compete for ettringite incorporation and influence the evolving mineralogy. Ettringite was precipitated in the presence of TcO4-, IO3-, and/or CrO42-, known contaminants of concern to nuclear waste treatment, over pre-determined precipitation periods. Solution analyses quantified contaminant removal and the collected solid was characterized using bulk and microprobe XRD coupled with PDF and microprobe XRF analyses. Results suggest that =96% IO3- is removed from solution, regardless of ettringite precipitation time or the presence of TcO4- or CrO42-. However, TcO4- removal remained <20%, was not significantly improved with longer ettringite precipitation times, and significantly decreased in the presence of IO3-. When IO3- is comingled with CrO42, gypsum is formed as a secondary mineral phase, which results in oxyanion partitioning among mineral phases, e.g., IO3- incorporation into ettringite and CrO42- incorporation into gypsum via SO42- substitution. Results from this work exemplify the importance of competitive immobilization when assessing waste form performance and environmental risk of contaminant release.

Gillispie, Elizabeth C.↗
DOE OSTI2020

Materials Data on Co(IO3)2 by Materials Project

Co(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Co(IO3)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.14 Å) Co–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 Co2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ 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 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(IO3)2 by Materials Project

Ba(IO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(IO3)2 by Materials Project

Cd(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.84 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 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In(IO3)6 by Materials Project

Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(IO3)4 by Materials Project

Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ 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 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(IO3)4 by Materials Project

Pu(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Pu(O3I)4 ribbons oriented in the (0, 0, 1) direction. Pu4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(IO3)4 by Materials Project

Np(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Np(O3I)4 ribbons oriented in the (0, 0, 1) direction. Np4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) Np–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Np4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Np4+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi(IO3)6 by Materials Project

BaTi(O3I)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (3.02 Å) Ba–O bond lengths. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ 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 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO3)2 by Materials Project

Mg(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mg(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ 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 Mn(IO3)2 by Materials Project

Mn(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mn(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ 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 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗