Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “NbS6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNbS2 by Materials Project

LiNbS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Li–S bond lengths are 2.56 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.51 Å. S2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Nb3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbS2 by Materials Project

NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent NaS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Na–S bond lengths are 2.82 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.52 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoS3 by Materials Project

NbMoS3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nb4+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with six equivalent NbS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–S bond distances ranging from 2.45–2.80 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent NbS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one NbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb4+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbS2)2 by Materials Project

Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.61 Å. In the second Nb3+ site, Nb3+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–S bond distances ranging from 2.55–2.72 Å. Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb3+ and two equivalent Mn2+ atoms to form distorted edge-sharing SMn2Nb4 octahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeS4 by Materials Project

FeNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Nb–S bond distances ranging from 2.52–2.72 Å. Fe3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Fe–S bond distances ranging from 2.31–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Nb+2.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded to three Nb+2.50+ and one Fe3+ atom to form distorted corner-sharing SNb3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeS4 by Materials Project

FeNb2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+2.50+ and three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbIrS4 by Materials Project

NbIrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NbIrS4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are two shorter (2.46 Å) and four longer (2.49 Å) Nb–S bond lengths. Ir3+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. All Ir–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNbS4 by Materials Project

TiNbS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TiNbS4 sheets oriented in the (1, 0, 0) direction. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent NbS6 octahedra. All Ti–S bond lengths are 2.44 Å. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4GaS8 by Materials Project

Nb4GaS8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb+3.25+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.67 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SNb3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(NbS2)3 by Materials Project

Na2(NbS2)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Na–S bond lengths. There are three 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 edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 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 edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of edge, corner, and face-sharing SNa2Nb3 square pyramids. In the second S2- site, S2- is bonded to two Na1+ and three Nb+3.33+ atoms to form a mixture of distorted edge, corner, and face-sharing SNa2Nb3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoS4 by Materials Project

NbMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbMoS4 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.49 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are one shorter (2.43 Å) and five longer (2.44 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2PdS5 by Materials Project

Nb2PdS5 crystallizes in the monoclinic C2/m 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 NbS6 pentagonal pyramids that share edges with two equivalent NbS7 pentagonal bipyramids and edges with two equivalent NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.49 Å. In the second Nb4+ site, Nb4+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share edges with two equivalent NbS7 pentagonal bipyramids, edges with two equivalent NbS6 pentagonal pyramids, and faces with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.75 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Pd2+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbW3S8 by Materials Project

NbWS4(WS2)2 is Molybdenite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one NbWS4 sheet oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In the NbWS4 sheet, Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent WS6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.48 Å) Nb–S bond lengths. W+3.67+ is bonded to six S2- atoms to form distorted WS6 pentagonal pyramids that share edges with two equivalent WS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) W–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 Nb5+ and one W+3.67+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent W+3.67+ atoms. In the WS2 sheet, W+3.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5V3S20 by Materials Project

Nb5V3S20 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Nb5V3S20 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with four VS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.33–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V5+ site, V5+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one NbS6 octahedra and edges with three VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.52 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two V5+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V5+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb5+ and one S2- atom. In the tenth S2- site, S2- is bonded to three Nb5+ and one V5+ atom to form a mixture of distorted corner and edge-sharing SNb3V trigonal pyramids. In the eleventh S2- site, S2- is bonded to three Nb5+ and one V5+ atom to form distorted SNb3V trigonal pyramids that share corners with two equivalent SNb4 trigonal pyramids and edges with two equivalent SNb3V trigonal pyramids. In the twelfth S2- site, S2- is bonded to four Nb5+ atoms to form a mixture of distorted corner and edge-sharing SNb4 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one V5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two equivalent V5+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb7S8 by Materials Project

Nb7S8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ 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 47–49°. There are a spread of Nb–S bond distances ranging from 2.49–2.64 Å. In the second Nb+2.29+ site, Nb+2.29+ 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 39–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.60 Å. In the third Nb+2.29+ site, Nb+2.29+ 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 39–50°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Nb+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3PbS6 by Materials Project

Nb3PbS6 crystallizes in the hexagonal P6_3/mcm 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 edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.94 Å. S2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SnS6 by Materials Project

Nb3SnS6 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 edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 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 edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.86 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SnS6 by Materials Project

Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm 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 edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗