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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTb3F10 by Materials Project

KTb3F10 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 (2.81 Å) and twelve longer (3.25 Å) K–F bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.23 Å) and four longer (2.39 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTb3F12 by Materials Project

KTb3F12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are four shorter (2.74 Å) and eight longer (3.15 Å) K–F bond lengths. There are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.26 Å) and four longer (2.34 Å) Tb–F bond lengths. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tb–F bond lengths are 2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Tb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TbF6 by Materials Project

K2TbF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.32 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.34 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTbF5 by Materials Project

KTbF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.74 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 2.58–3.21 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.11 Å. There are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.28–2.44 Å. In the third Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.42 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.07 Å. In the seventh F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb4+, and one F1- atom. In the tenth F1- site, F1- is bonded to two equivalent K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb4+ atoms. In the thirteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Tb4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTb2F7 by Materials Project

KTb2F7 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 2.68–2.95 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 2.69–2.78 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 2.70–2.77 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 2.70–2.96 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.43 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.46 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FK2Tb2 tetrahedra and edges with four FKTb3 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with six FK2Tb2 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the seventh F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the ninth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fifteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form FKTb3 tetrahedra that share corners with six FK2Tb2 tetrahedra and edges with three FKTb3 tetrahedra. In the sixteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FK2Tb2 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the eighteenth F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the nineteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TbF5 by Materials Project

K2TbF5 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 2.68–2.90 Å. Tb3+ is bonded to seven F1- atoms to form distorted edge-sharing TbF7 pentagonal bipyramids. There are a spread of Tb–F bond distances ranging from 2.21–2.31 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 Tb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TbF6 by Materials Project

K3TbF6 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 TbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of K–F bond distances ranging from 2.62–2.68 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 2.68–3.38 Å. Tb3+ is bonded to six F1- atoms to form TbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are two shorter (2.20 Å) and four longer (2.21 Å) Tb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Tb3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tb3+ atom to form distorted corner-sharing FK3Tb tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗