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DOE OSTI2020

Materials Data on Nb3VS6 by Materials Project

Nb3VS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent VS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent VS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbS2)4 by Materials Project

Mn(NbS2)4 crystallizes in the hexagonal P6_3/mmc 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 distorted NbS6 pentagonal pyramids that share corners with four equivalent MnS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.47 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent MnS6 octahedra. All Nb–S bond lengths are 2.50 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.48 Å. There are two 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 rectangular see-saw-like geometry to three Nb+3.50+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CrS8 by Materials Project

Nb4CrS8 crystallizes in the hexagonal P6_3/mmc 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 distorted NbS6 pentagonal pyramids that share corners with four equivalent CrS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent CrS6 octahedra. All Nb–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Cr2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3CoS6 by Materials Project

CoNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.37 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3GeS6 by Materials Project

Nb3GeS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.49 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent GeS6 octahedra. All Nb–S bond lengths are 2.50 Å. Ge4+ is bonded to six equivalent S2- atoms to form distorted GeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ge–S bond lengths are 2.68 Å. S2- is bonded to three Nb+2.67+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SNb3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3S5 by Materials Project

Nb3S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.38–2.59 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–S bond distances ranging from 2.45–2.54 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Nb–S bond distances ranging from 2.44–2.51 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Nb–S bond distances ranging from 2.42–2.54 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.33+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Nb+3.33+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti(NbS2)4 by Materials Project

Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent TiS6 octahedra. All Nb–S bond lengths are 2.51 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent TiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3NiS6 by Materials Project

NiNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–S bond lengths are 2.48 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent NiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4VS8 by Materials Project

Nb4VS8 crystallizes in the hexagonal P6_3/mmc 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 equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent VS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent VS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. There are two 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 distorted rectangular see-saw-like geometry to three Nb+3.50+ and one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4NiS8 by Materials Project

Nb4NiS8 crystallizes in the hexagonal P6_3/mmc 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 equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent NiS6 octahedra. All Nb–S bond lengths are 2.49 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.40 Å. There are two 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 rectangular see-saw-like geometry to three Nb+3.50+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4FeS8 by Materials Project

Nb4FeS8 crystallizes in the hexagonal P6_3/mmc 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 equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent FeS6 octahedra. All Nb–S bond lengths are 2.46 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.45 Å) and four longer (2.52 Å) Nb–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. There are two 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 distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb4FeS8 by Materials Project

Nb4FeS8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb4FeS8 sheets oriented in the (1, 0, 0) 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 NbS6 pentagonal pyramids that share corners with four equivalent FeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Nb–S bond distances ranging from 2.49–2.53 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with two equivalent FeS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–S bond distances ranging from 2.45–2.53 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with two equivalent FeS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.28 Å) and four longer (2.31 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoS8 by Materials Project

Nb4CoS8 crystallizes in the hexagonal P6_3/mmc 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 distorted NbS6 pentagonal pyramids that share corners with four equivalent CoS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent CoS6 octahedra. All Nb–S bond lengths are 2.48 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom. 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 Nb3CrS6 by Materials Project

CrNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CrS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbS2)3 by Materials Project

Ti(NbS2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.47 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent TiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.50 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent TiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. S2- is bonded to one Ti4+ and three Nb+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing STiNb3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3IrS8 by Materials Project

Nb3IrS8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb3IrS8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. Ir4+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ir–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaNbS3 by Materials Project

BaNbS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent NbS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent NbS6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ba–S bond lengths are 3.48 Å. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. All Nb–S bond lengths are 2.51 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li8NbS6 by Materials Project

Li8NbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one NbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.86 Å) Li–S bond lengths. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.55 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗