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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KHo2F7 by Materials Project

KHo2F7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.96 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.95 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.75 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.76 Å. There are five inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.19–2.43 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.44 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.20–2.43 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.40 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.39 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with ten FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form distorted FKHo3 tetrahedra that share corners with eight FKHo3 tetrahedra and edges with three FK2Ho2 tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the ninth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form a mixture of distorted corner and edge-sharing FKHo3 tetrahedra. In the tenth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form FKHo3 tetrahedra that share corners with six FK2Ho2 tetrahedra and edges with three FKHo3 tetrahedra. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Ho3+ atoms. In the twelfth F1- site, F1- is bonded to two K1+ and two Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the thirteenth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ho3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the sixteenth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the seventeenth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form a mixture of distorted corner and edge-sharing FKHo3 tetrahedra. In the eighteenth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHoF4 by Materials Project

KHoF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.55–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.01 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.61–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.06 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.09 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.30 Å. In the second Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the third Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of corner and edge-sharing FK3Ho tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo2F7 by Materials Project

KHo2F7 crystallizes in the monoclinic Cm 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.76 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.94 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.75 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.93 Å. There are five inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.42 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.18–2.43 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.44 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.21–2.37 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Ho3+ atoms to form a mixture of distorted edge and corner-sharing FK2Ho2 tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with ten FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form distorted FKHo3 tetrahedra that share corners with eight FKHo3 tetrahedra and edges with three FK2Ho2 tetrahedra. In the fourth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the fifth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with six FK2Ho2 tetrahedra. In the sixth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing FKHo3 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the eighth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form distorted FKHo3 tetrahedra that share corners with eight FKHo3 tetrahedra and edges with three FK2Ho2 tetrahedra. In the ninth F1- site, F1- is bonded to one K1+ and three Ho3+ atoms to form a mixture of edge and corner-sharing FKHo3 tetrahedra. In the tenth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with six FK2Ho2 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ho3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ho3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Ho3+ atoms. In the eighteenth F1- site, F1- is bonded to two K1+ and two equivalent Ho3+ atoms to form distorted FK2Ho2 tetrahedra that share corners with seven FKHo3 tetrahedra and edges with four FK2Ho2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoF6 by Materials Project

K3HoF6 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 to six F1- atoms to form KF6 octahedra that share corners with six equivalent HoF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of K–F bond distances ranging from 2.60–2.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.34 Å. Ho3+ is bonded to six F1- atoms to form HoF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are four shorter (2.17 Å) and two longer (2.18 Å) Ho–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ho3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form distorted corner-sharing FK3Ho tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HoF5 by Materials Project

K2HoF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. Ho3+ is bonded to seven F1- atoms to form distorted edge-sharing HoF7 pentagonal bipyramids. There are a spread of Ho–F bond distances ranging from 2.19–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo3F10 by Materials Project

KHo3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.78 Å) and twelve longer (3.21 Å) K–F bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.20 Å) and four longer (2.36 Å) Ho–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Ho3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FKHo3 tetrahedra.

36 MATERIALS SCIENCE↗