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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAs2F7 by Materials Project

KAs2F7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KAs2F7 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.17 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.80–1.98 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.78–1.80 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one K1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAsF6 by Materials Project

KAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent AsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (2.96 Å) and six longer (3.03 Å) K–F bond lengths. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All As–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAsF6 by Materials Project

KAsF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent AsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are six shorter (2.96 Å) and six longer (3.03 Å) K–F bond lengths. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All As–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsF6 by Materials Project

K3AsF6 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 AsF6 octahedra. All K–F bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 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 As–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to five K1+ and one As3+ atom.

36 MATERIALS SCIENCE↗