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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCO2 by Materials Project

KCO2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.94 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2(PO4)2 by Materials Project

KCo2(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2(MoO5)2 by Materials Project

KCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.79 Å) and two longer (3.03 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.79–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗