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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbInSe2 by Materials Project

NbInSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.61 Å. In1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 3.02 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb3+ and one In1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3InSe12 by Materials Project

Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbInSe2 by Materials Project

NbInSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All In–Se bond lengths are 3.30 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6InSe8 by Materials Project

Nb6InSe8 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.85 Å. In1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one In1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗