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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb5(SeS)2 by Materials Project

Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent S atoms. Both Nb–Se bond lengths are 2.88 Å. Both Nb–S bond lengths are 2.73 Å. In the second Nb site, Nb is bonded to two equivalent Se and three equivalent S atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent NbSe3S2 square pyramids and edges with six NbSe2S3 square pyramids. Both Nb–Se bond lengths are 2.66 Å. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded to three equivalent Se and two equivalent S atoms to form a mixture of distorted edge and corner-sharing NbSe3S2 square pyramids. There are one shorter (2.63 Å) and two longer (2.72 Å) Nb–Se bond lengths. Both Nb–S bond lengths are 2.54 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms. S is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCu3(SeS)2 by Materials Project

NbCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form NbSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both Nb–Se bond lengths are 2.46 Å. Both Nb–S bond lengths are 2.34 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent NbSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.51 Å. Both Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent NbSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.48 Å. Both Cu–S bond lengths are 2.36 Å. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SeNbCu3 tetrahedra that share corners with two equivalent SeNbCu3 tetrahedra, corners with four equivalent SNbCu3 tetrahedra, an edgeedge with one SeNbCu3 tetrahedra, and edges with two equivalent SNbCu3 tetrahedra. S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with two equivalent SNbCu3 tetrahedra, corners with four equivalent SeNbCu3 tetrahedra, an edgeedge with one SNbCu3 tetrahedra, and edges with two equivalent SeNbCu3 tetrahedra.

36 MATERIALS SCIENCE↗