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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2Se9 by Materials Project

Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted L-shaped geometry to two Nb5+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe2 by Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe2 by Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se3 by Materials Project

Nb2Se3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2Se3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.70 Å) Nb–Se bond lengths. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.62 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nb3+ atoms to form distorted edge-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe2 by Materials Project

NbSe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe4 by Materials Project

NbSe4 crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of two NbSe4 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fourth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fifth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the sixth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. There are six inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fifth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms.

36 MATERIALS SCIENCE↗