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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2SiTe4 by Materials Project

Nb2SiTe4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2SiTe4 sheets oriented in the (0, 0, 1) direction. Nb2+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.85–2.97 Å. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. All Si–Te bond lengths are 2.74 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiTe6 by Materials Project

Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2SiTe4 by Materials Project

Nb2SiTe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.80–2.99 Å. In the second Nb2+ site, Nb2+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–3.02 Å. Si4+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Si–Te bond distances ranging from 2.71–3.35 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb2+ and one Si4+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4SiTe4 by Materials Project

Nb4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Nb4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the third Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.64 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. In the fourth Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Nb3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.

36 MATERIALS SCIENCE↗