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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTiF4 by Materials Project

KTiF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.23 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiF6 by Materials Project

K2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.87–3.09 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Ti3F14 by Materials Project

K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.62 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTi2F7 by Materials Project

KTi2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.79 Å) and two longer (3.16 Å) K–F bond lengths. Ti3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing TiF7 pentagonal bipyramids. There are a spread of Ti–F bond distances ranging from 2.00–2.09 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiF5 by Materials Project

K2TiF5 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 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.20 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TiF6 by Materials Project

K3TiF6 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 TiF6 octahedra. All K–F bond lengths are 3.19 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 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 Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiF4 by Materials Project

KTiF4 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 5-coordinate geometry to five F1- atoms. There are one shorter (2.60 Å) and four longer (2.68 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.58 Å) and four longer (2.65 Å) K–F bond lengths. Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiF5 by Materials Project

K2TiF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five 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 2.68–2.91 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.17 Å. In the third 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 2.70–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.19 Å. In the fifth 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 2.66–3.31 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–F bond distances ranging from 1.92–2.06 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–F bond distances ranging from 1.93–2.04 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to three K1+ and two equivalent Ti3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Ti3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to four K1+ and two Ti3+ atoms.

36 MATERIALS SCIENCE↗