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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KClO3 by Materials Project

KClO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted edge and corner-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO4 by Materials Project

KClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.92–3.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted edge and corner-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO2 by Materials Project

KCl(OO1) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.86 Å) and four longer (3.15 Å) K–O bond lengths. O is bonded in a 5-coordinate geometry to four equivalent K and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO4 by Materials Project

KClO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All K–O bond lengths are 3.20 Å. O is bonded in a single-bond geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO3 by Materials Project

KClO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.91 Å) and six longer (3.06 Å) K–O bond lengths. O is bonded in a 4-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO3 by Materials Project

KClO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.21 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a 2-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ClO by Materials Project

K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ClO by Materials Project

K3OCl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) K–O bond lengths. Both K–Cl bond lengths are 3.40 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and two Cl1- atoms. Both K–O bond lengths are 2.64 Å. Both K–Cl bond lengths are 3.50 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.42 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms.

36 MATERIALS SCIENCE↗