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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Li14Pb3O14 by Materials Project

K2Li14Pb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.05 Å) and two longer (3.23 Å) K–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–41°. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three PbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one PbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two PbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.41 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent PbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.24 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Pb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OLi6Pb hexagonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Pb4+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Li1+, and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3PbO4 by Materials Project

KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗