Materials Data on K3AlF6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1723216· OSTI ID:1723216

K3AlF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share faces with two equivalent KF12 cuboctahedra, faces with four equivalent AlF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 3.02–3.08 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.25 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.45 Å) and two longer (2.54 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent AlF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one AlF6 octahedra, and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of K–F bond distances ranging from 2.51–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.82 Å) and four longer (1.86 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1723216
• Report Number(s): mp-1201513
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-F-K
K3AlF6
crystal structure