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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2NaAl3F12 by Materials Project

K2NaAl3F12 crystallizes in the monoclinic P2_1/m 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 eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.19 Å. In the second 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 2.77–2.94 Å. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.69 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+, one Na1+, and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaAl3F12 by Materials Project

K2NaAl3F12 crystallizes in the orthorhombic Pnma 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 eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.16 Å. In the second 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 2.77–2.96 Å. Na1+ is bonded in a 7-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+, one Na1+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗