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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2NbF7 by Materials Project

K2NbF7 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 in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.01 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 2.69–2.97 Å. Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Nb–F bond distances ranging from 1.97–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb3F9 by Materials Project

KNb3F9 crystallizes in the triclinic P1 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 a spread of K–F bond distances ranging from 3.06–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.09–3.29 Å. There are six inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.16 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.17 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbF6 by Materials Project

KNbF6 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.69 Å) and four longer (3.14 Å) K–F bond lengths. Nb5+ is bonded in an octahedral geometry to six F1- atoms. All Nb–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb3F9 by Materials Project

KNb3F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.21–3.26 Å. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are two shorter (2.12 Å) and four longer (2.16 Å) Nb–F bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbF6 by Materials Project

KNbF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.67 Å) and four longer (3.11 Å) K–F bond lengths. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.94 Å) and two longer (1.95 Å) Nb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NbF6 by Materials Project

K3NbF6 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 NbF6 octahedra. All K–F bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent NbF6 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. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 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 Nb–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Nb3+ atom.

36 MATERIALS SCIENCE↗