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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNb4O5F by Materials Project

KNb4O5F crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F square pyramids. All K–O bond lengths are 3.01 Å. All K–F bond lengths are 2.98 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to four equivalent O2- and one F1- atom to form NbO4F square pyramids that share corners with five equivalent NbO4F square pyramids and faces with four equivalent KO8F4 cuboctahedra. All Nb–O bond lengths are 2.11 Å. The Nb–F bond length is 2.25 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Nb4O12F by Materials Project

K5(NbO3)4F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. The K–F bond length is 2.74 Å. In the second K1+ site, K1+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing KO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and two longer (2.72 Å) K–O bond lengths. Both K–F bond lengths are 2.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.68–3.34 Å. The K–F bond length is 2.73 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.49 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Nb5+ atoms. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb8(O5F2)2 by Materials Project

K3Nb8(O5F2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.87 Å. There are one shorter (2.64 Å) and four longer (2.97 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 3.03 Å. There are one shorter (2.48 Å) and four longer (2.97 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.86 Å. There are one shorter (2.63 Å) and four longer (2.97 Å) K–F bond lengths. There are six inequivalent Nb+2.62+ sites. In the first Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.23 Å. In the second Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.10 Å. In the third Nb+2.62+ site, Nb+2.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.15 Å. In the fourth Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.23 Å. In the fifth Nb+2.62+ site, Nb+2.62+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.10 Å. The Nb–F bond length is 2.00 Å. In the sixth Nb+2.62+ site, Nb+2.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.62+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.62+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.62+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five K1+ and one Nb+2.62+ atom to form a mixture of distorted edge and corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 7°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.62+ atom. In the third F1- site, F1- is bonded to five K1+ and one Nb+2.62+ atom to form a mixture of distorted edge and corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth F1- site, F1- is bonded in a linear geometry to one K1+ and one Nb+2.62+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbO2F by Materials Project

KNbO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with twelve equivalent KO8F4 cuboctahedra, faces with six equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F2 octahedra. All K–O bond lengths are 2.97 Å. All K–F bond lengths are 2.86 Å. Nb4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NbO4F2 octahedra that share corners with six equivalent NbO4F2 octahedra and faces with eight equivalent KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. Both Nb–F bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb4+ atoms. F1- is bonded to four equivalent K1+ and two equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing FK4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NbO3F by Materials Project

K2NbO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. All K–F bond lengths are 2.84 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.84 Å) and four longer (2.99 Å) K–O bond lengths. The K–F bond length is 2.65 Å. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.84 Å) and four longer (2.02 Å) Nb–O bond length. The Nb–F bond length is 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Nb5+ atom to form distorted OK5Nb octahedra that share a cornercorner with one FK5Nb octahedra, corners with four equivalent OK5Nb octahedra, edges with four equivalent OK5Nb octahedra, and edges with four equivalent FK5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. F1- is bonded to five K1+ and one Nb5+ atom to form distorted FK5Nb octahedra that share a cornercorner with one OK5Nb octahedra, corners with four equivalent FK5Nb octahedra, edges with four equivalent OK5Nb octahedra, and edges with four equivalent FK5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Nb16(O5F2)4 by Materials Project

K5Nb16(O5F2)4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.98 Å. There are one shorter (2.60 Å) and four longer (2.96 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 3.06 Å. There are one shorter (2.51 Å) and four longer (2.96 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five F1- atoms. All K–O bond lengths are 2.88 Å. There are one shorter (2.69 Å) and four longer (2.96 Å) K–F bond lengths. There are seven inequivalent Nb+2.69+ sites. In the first Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.12 Å. In the second Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.20 Å. In the third Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.10 Å. In the fourth Nb+2.69+ site, Nb+2.69+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.13 Å. In the fifth Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.12 Å. In the sixth Nb+2.69+ site, Nb+2.69+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.00 Å. In the seventh Nb+2.69+ site, Nb+2.69+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.69+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.69+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Nb+2.69+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.69+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.69+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.69+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.69+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to three K1+ and one Nb+2.69+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Nb+2.69+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.69+ atom. In the fourth F1- site, F1- is bonded to five K1+ and one Nb+2.69+ atom to form distorted corner-sharing FK5Nb octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb+2.69+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NbO3F5 by Materials Project

K2NbO3F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.91–3.04 Å. There are a spread of K–F bond distances ranging from 2.60–2.94 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.89–3.11 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. Nb is bonded in a pentagonal bipyramidal geometry to two O and five F atoms. Both Nb–O bond lengths are 1.97 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom.

36 MATERIALS SCIENCE↗