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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2TmF5 by Materials Project

K2TmF5 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 2.66–2.89 Å. Tm3+ is bonded to seven F1- atoms to form distorted edge-sharing TmF7 pentagonal bipyramids. There are a spread of Tm–F bond distances ranging from 2.16–2.27 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 Tm3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tm3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tm3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTmF4 by Materials Project

KTmF4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.29 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.54–3.05 Å. In the third 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 2.58–3.05 Å. In the fourth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.58–3.01 Å. In the fifth 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 2.58–2.93 Å. In the sixth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.60–3.05 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.28 Å. In the second Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.18–2.25 Å. In the third Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.27 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.18–2.25 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.27 Å. In the sixth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.17–2.25 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 Tm3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Tm3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Tm3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Tm3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of edge and corner-sharing FK3Tm tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TmF6 by Materials Project

K3TmF6 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 TmF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. 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 2.68–3.33 Å. Tm3+ is bonded to six F1- atoms to form TmF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.15 Å) and two longer (2.16 Å) Tm–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 Tm3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form distorted corner-sharing FK3Tm tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTm2F7 by Materials Project

KTm2F7 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 2.65–2.92 Å. In the second 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 2.64–2.72 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 2.65–2.71 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 2.66–2.93 Å. There are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.17–2.40 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.39 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.35 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.42 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.15–2.39 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Tm3+ atoms to form a mixture of corner and edge-sharing FKTm3 tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Tm3+ atoms to form distorted FK2Tm2 tetrahedra that share corners with ten FK2Tm2 tetrahedra and edges with four FKTm3 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two equivalent Tm3+ atoms to form distorted FK2Tm2 tetrahedra that share corners with seven FKTm3 tetrahedra and edges with four FK2Tm2 tetrahedra. In the fifth F1- site, F1- is bonded to two K1+ and two equivalent Tm3+ atoms to form distorted FK2Tm2 tetrahedra that share corners with seven FKTm3 tetrahedra and edges with six FK2Tm2 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tm3+ atoms. In the seventh F1- site, F1- is bonded to two K1+ and two equivalent Tm3+ atoms to form distorted FK2Tm2 tetrahedra that share corners with seven FKTm3 tetrahedra and edges with four FK2Tm2 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tm3+ atoms. In the ninth F1- site, F1- is bonded to one K1+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing FKTm3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tm3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tm3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tm3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the fifteenth F1- site, F1- is bonded to one K1+ and three Tm3+ atoms to form FKTm3 tetrahedra that share corners with six FK2Tm2 tetrahedra and edges with three FKTm3 tetrahedra. In the sixteenth F1- site, F1- is bonded to two K1+ and two equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing FK2Tm2 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tm3+ atoms. In the eighteenth F1- site, F1- is bonded to two K1+ and two Tm3+ atoms to form distorted FK2Tm2 tetrahedra that share corners with ten FKTm3 tetrahedra and edges with four FK2Tm2 tetrahedra. In the nineteenth F1- site, F1- is bonded to one K1+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing FKTm3 tetrahedra.

36 MATERIALS SCIENCE↗