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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2NbOF5 by Materials Project

Li2NbOF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Nb–O bond length is 1.78 Å. There are four shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NbOF5 by Materials Project

Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.03–2.09 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Nb3OF18 by Materials Project

Li5Nb3OF18 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.79 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.66 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.33 Å) Nb–O bond lengths. There is two shorter (1.96 Å) and two longer (1.97 Å) Nb–F bond length. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Nb–F bond distances ranging from 1.93–2.08 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Nb–F bond distances ranging from 1.92–2.08 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Nb5+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Nb5+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Nb5+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Nb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Nb5+ atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Nb5+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(OF)2 by Materials Project

LiNb(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.95–2.27 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbOF6 by Materials Project

Li3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.37 Å. There are a spread of Li–F bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to one O2- and six F1- atoms to form distorted LiOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.94–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.54 Å. There are a spread of Li–F bond distances ranging from 2.02–2.41 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent LiOF6 pentagonal bipyramids and an edgeedge with one LiOF6 pentagonal bipyramid. The Nb–O bond length is 1.77 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.14 Å. O2- is bonded in a 2-coordinate geometry to three Li1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Nb5+ atom to form distorted corner-sharing FLi3Nb tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO2F by Materials Project

LiNbO2F is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are one shorter (2.06 Å) and one longer (2.63 Å) Li–F bond lengths. Nb4+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.15 Å) and one longer (2.21 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗