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DOE OSTI2020

Materials Data on KIO3 by Materials Project

KIO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.47 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.34 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.44 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.77 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.76 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.80 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to five 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 6-coordinate geometry to five O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO4 by Materials Project

KIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.86 Å) and four longer (2.91 Å) K–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4I2O9 by Materials Project

K4O9I2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent IO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All K–O bond lengths are 2.58 Å. In the second K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with two equivalent KO6 octahedra, and faces with six equivalent IO6 octahedra. There are six shorter (3.09 Å) and six longer (3.17 Å) K–O bond lengths. In the third K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.16–3.43 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to five K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted L-shaped geometry to four K and two equivalent I atoms. Both O–I bond lengths are 2.05 Å. I is bonded to six O atoms to form distorted IO6 octahedra that share corners with three equivalent KO6 octahedra, faces with three equivalent KO12 cuboctahedra, and a faceface with one IO6 octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3IO by Materials Project

K3OI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.69 Å. All K–I bond lengths are 3.81 Å. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent IK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent K1+ atoms to form IK12 cuboctahedra that share corners with twelve equivalent IK12 cuboctahedra, faces with six equivalent IK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3IO5 by Materials Project

K3O5I crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to five O atoms to form KO5 square pyramids that share corners with five equivalent IO5 square pyramids. There are one shorter (2.55 Å) and four longer (2.64 Å) K–O bond lengths. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) K–O bond lengths. In the third K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.17–3.39 Å. There are two inequivalent O sites. In the first O site, O is bonded to five K and one I atom to form a mixture of distorted edge and corner-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 8°. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 6-coordinate geometry to five K and one I atom. The O–I bond length is 1.87 Å. I is bonded to five O atoms to form distorted IO5 square pyramids that share corners with five equivalent KO5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO3 by Materials Project

KIO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.01 Å) and six longer (3.21 Å) K–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO3 by Materials Project

KIO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All K–O bond lengths are 2.97 Å. O2- is bonded to four equivalent K1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.10 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2I2O3 by Materials Project

K2O3I2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two I2+ atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one I2+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two I2+ atoms. There are one shorter (1.96 Å) and one longer (2.58 Å) O–I bond lengths. There are two inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a bent 150 degrees geometry to two O2- atoms. In the second I2+ site, I2+ is bonded in a T-shaped geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4I2O by Materials Project

K4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.68 Å. All K–I bond lengths are 3.73 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The K–O bond length is 2.60 Å. There are one shorter (3.64 Å) and four longer (3.79 Å) K–I bond lengths. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO3 by Materials Project

KIO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.86 Å) and three longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.85 Å) and three longer (3.06 Å) K–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗