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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2ZrO3 by Materials Project

K2ZrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.04 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Zr5O12 by Materials Project

K4Zr5O12 crystallizes in the trigonal P-3m1 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 corners with six equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, and faces with seven ZrO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.33 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.71 Å) and six longer (3.01 Å) K–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.00 Å) and three longer (2.34 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.23 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and three Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr2O5 by Materials Project

K2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.29 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Zr–O bond distances ranging from 2.05–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4ZrO4 by Materials Project

K4ZrO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.77–2.99 Å. In the second 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 2.75–3.22 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent ZrO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.68–2.72 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent ZrO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one ZrO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (2.00 Å) and three longer (2.01 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Zr4+ atom to form distorted edge-sharing OK5Zr octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗