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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLi4NbO5 by Materials Project

KLi4NbO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.99 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO5 square pyramids, corners with three LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted edge-sharing OLi5Nb octahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiNbO4 by Materials Project

K2LiNbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.65–3.20 Å. In the second 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 2.67–3.38 Å. Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.89 Å) Nb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Li1+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Li2Nb5O15 by Materials Project

K3Li2Nb5O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.35 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3LiNb6O15 by Materials Project

K3LiNb6O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.39 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.35 Å. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.79 Å. There are six inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of Nb–O bond distances ranging from 1.99–2.13 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent KO12 cuboctahedra, corners with three NbO6 octahedra, and faces with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Nb–O bond distances ranging from 2.14–2.27 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and three Nb+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiNbO4 by Materials Project

K2LiNbO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.11 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.12 Å. In the third 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 2.68–3.29 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with five NbO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.80 Å. In the fifth 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 2.57–3.08 Å. In the sixth 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 2.57–3.16 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.05 Å. In the eighth 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 2.71–3.29 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NbO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NbO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two equivalent KO5 square pyramids and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.87–1.90 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one KO5 square pyramid and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.86–1.91 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with two LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.83–1.94 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.85–1.94 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Li1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to three K1+ and one Nb5+ atom to form distorted corner-sharing OK3Nb tetrahedra. In the fourth O2- site, O2- is bonded to four K1+ and one Nb5+ atom to form distorted corner-sharing OK4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one Li1+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Li1+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Li2Nb5O15 by Materials Project

K3Li2Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.41 Å. Li1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗