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DOE OSTI2020

Materials Data on Na(NbS2)2 by Materials Project

Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. 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 (2.49 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 (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. 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.

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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.

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Materials Data on Nb11S12 by Materials Project

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.

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Materials Data on K2(NbS2)3 by Materials Project

K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids.

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Materials Data on Nb3Ag2TeS6 by Materials Project

Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.56 Å. Te2- is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb4+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb4+ and one Te2- atom.

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Materials Data on Nb2AgS4 by Materials Project

Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 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 (2.52 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 (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ 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.

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Materials Data on Nb3S4 by Materials Project

Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
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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.

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Materials Data on NbS2 by Materials Project

NbS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.

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Materials Data on Nb3S4 by Materials Project

Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbS2 by Materials Project

NbS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form edge-sharing NbS6 octahedra. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbS2 by Materials Project

NbS2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one NbS2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbPbS2 by Materials Project

NbPbS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.50 Å. Pb2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pb–S bond lengths are 2.94 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Pb2+ atom.

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Materials Data on NbInS2 by Materials Project

NbInS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All In–S bond lengths are 3.22 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ and three equivalent In1+ atoms.

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Materials Data on NbS by Materials Project

NbS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge, corner, and face-sharing SNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on NbS2 by Materials Project

NbS2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3(BiS3)2 by Materials Project

Nb3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Bi3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbS2 by Materials Project

NbS2 is Molybdenite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.

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