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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All K–O bond lengths are 3.16 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.93–1.99 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Os+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the trigonal R3m 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 (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with twelve OsO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are three shorter (3.14 Å) and three longer (3.17 Å) K–O bond lengths. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Os–O bond distances ranging from 1.92–1.94 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. All Os–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsO5 by Materials Project

K2OsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third 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 2.76–2.93 Å. In the fourth 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 2.72–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.40 Å. In the sixth 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 2.61–3.23 Å. In the seventh K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three OsO5 trigonal bipyramids and edges with two OsO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eighth 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 2.65–3.20 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the tenth 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 2.60–3.31 Å. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. In the twelfth 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 2.77–3.15 Å. There are six inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the third Os8+ site, Os8+ is bonded to five O2- atoms to form distorted OsO5 trigonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.76–1.83 Å. In the fourth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the fifth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the sixth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the thirtieth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsO5 by Materials Project

K2OsO5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.34 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the fourth 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 2.57–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.84 Å) and three longer (3.07 Å) K–O bond lengths. There are two inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the sixth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the seventh O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KOsO3 by Materials Project

KOsO3 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 OsO6 octahedra. All K–O bond lengths are 2.78 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. O2- is bonded to four equivalent K1+ and two equivalent Os5+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗