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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on K3ClO by Materials Project

K3OCl is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are two shorter (3.54 Å) and two longer (3.87 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Cl bond distances ranging from 3.57–3.87 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) K–O bond lengths. There are two shorter (3.59 Å) and two longer (3.81 Å) K–Cl bond lengths. O2- is bonded to six K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent ClK12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. Cl1- is bonded to twelve K1+ atoms to form distorted ClK12 cuboctahedra that share corners with twelve equivalent ClK12 cuboctahedra, faces with six equivalent ClK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.

36 MATERIALS SCIENCE↗