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Materials Data on KRuO4 by Materials Project

KRuO4 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 (2.85 Å) and four longer (2.91 Å) K–O bond lengths. Ru is bonded in a tetrahedral geometry to four equivalent O atoms. All Ru–O bond lengths are 1.75 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one Ru atom.

36 MATERIALS SCIENCE↗

Materials Data on K2RuO4 by Materials Project

K2RuO4 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 to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent RuO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–2.86 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 2.64–3.36 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Ru–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K(RuO2)4 by Materials Project

KRu4O8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.96 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Ru+3.75+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on KRuO3 by Materials Project

KRuO3 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 RuO6 octahedra. All K–O bond lengths are 2.79 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. O2- is bonded to four equivalent K1+ and two equivalent Ru5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

Materials Data on KRuO2 by Materials Project

KRuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form edge-sharing KO6 octahedra. There are four shorter (2.57 Å) and two longer (2.96 Å) K–O bond lengths. Ru3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ru3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on K2RuO5 by Materials Project

K2RuO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. Ru is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ru–O bond distances ranging from 1.77–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the second O site, O is bonded in a 5-coordinate geometry to four K and one Ru atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one Ru atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom.

36 MATERIALS SCIENCE↗