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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbCuTe2 by Materials Project

CuNbTe2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nb3+ 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 2.79–3.04 Å. Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(CuTe3)2 by Materials Project

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ 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 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and three Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and two equivalent Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+3.33+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCu3Te4 by Materials Project

Cu3NbTe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Te2- atoms to form NbTe4 tetrahedra that share edges with six equivalent CuTe4 tetrahedra. All Nb–Te bond lengths are 2.67 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. Te2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeNbCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CuTe4 by Materials Project

Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the third Te2- site, Te2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted corner-sharing TeNb3Cu tetrahedra. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗