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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2CuS4 by Materials Project

Nb2CuS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2CuS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded to four S2- atoms to form distorted NbS4 tetrahedra that share corners with three equivalent CuS6 octahedra and corners with six equivalent NbS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.29 Å) and three longer (2.41 Å) Nb–S bond lengths. Cu1+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent NbS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SNbCu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CuS4 by Materials Project

Nb2CuS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2CuS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Nb–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.33 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CuS4 by Materials Project

Nb2CuS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.43–2.72 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.42–2.66 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2CuS4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗