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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on K3ErF6 by Materials Project

K3ErF6 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 ErF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ErF6 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. Er3+ is bonded to six equivalent F1- atoms to form ErF6 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 Er–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ErF6 by Materials Project

K3ErF6 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 ErF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of K–F bond distances ranging from 2.60–2.66 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 2.68–3.34 Å. Er3+ is bonded to six F1- atoms to form ErF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are two shorter (2.16 Å) and four longer (2.17 Å) Er–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 Er3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Er3+ atom to form distorted corner-sharing FK3Er tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3ErF6 by Materials Project

K3ErF6 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 2.66 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.41 Å. Er3+ is bonded in an octahedral geometry to six F1- atoms. All Er–F bond lengths are 2.16 Å. 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 Er3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗