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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K5YO4 by Materials Project

K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with four equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.95 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent YO4 tetrahedra, corners with ten KO4 tetrahedra, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.69–2.75 Å. In the fifth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.75–2.80 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with ten KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.18–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to five K1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YO4 by Materials Project

K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first 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 2.59–3.28 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent YO4 tetrahedra, and an edgeedge with one YO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.93 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 2.71–3.19 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent KO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded to five K1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OK5Y octahedra. The corner-sharing octahedra tilt angles range from 54–72°.

36 MATERIALS SCIENCE↗