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All sourcesNASA NTRSDOE OSTI
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 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 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↗