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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3LuF6 by Materials Project

K3LuF6 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 LuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of K–F bond distances ranging from 2.60–2.66 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 2.68–3.31 Å. Lu3+ is bonded to six F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are four shorter (2.13 Å) and two longer (2.14 Å) Lu–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 Lu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KLu3F10 by Materials Project

KLu3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.17 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the fifth F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuF5 by Materials Project

K2LuF5 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. Lu3+ is bonded to seven F1- atoms to form distorted edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 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 Lu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLu3F10 by Materials Project

KLu3F10 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 (2.72 Å) and twelve longer (3.16 Å) K–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.32 Å) Lu–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 Lu3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3LuF6 by Materials Project

K3LuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent LuF6 octahedra. All K–F bond lengths are 3.29 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent LuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Lu3+ is bonded to six equivalent F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3LuF6 by Materials Project

K3LuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.67 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.43 Å. Lu3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.12 Å) and two longer (2.14 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗