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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLaO2 by Materials Project

KLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.90 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All La–O bond lengths are 2.47 Å. O2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2La4O7 by Materials Project

K2La4O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.29 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share corners with six equivalent LaO6 octahedra and a cornercorner with one LaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.15 Å) and three longer (2.33 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent LaO4 trigonal pyramids and edges with three equivalent LaO6 octahedra. All La–O bond lengths are 2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three La3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗