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6 records
All sourcesNASA NTRSDOE OSTI
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 Nb17Ir3S40 by Materials Project

Nb7Ir3S20(NbS2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3S20 sheets oriented in the (1, 0, -1) direction and two NbS2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3S20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ 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 a spread of Nb–S bond distances ranging from 2.40–2.61 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ 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 a spread of Nb–S bond distances ranging from 2.36–2.67 Å. In the fourth Nb+4.12+ site, Nb+4.12+ 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 a spread of Nb–S bond distances ranging from 2.40–2.61 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.40–2.44 Å. In the second Ir+3.33+ site, Ir+3.33+ 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. There are four shorter (2.43 Å) and two longer (2.46 Å) Ir–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbS2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are one shorter (2.48 Å) and five longer (2.50 Å) Nb–S bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3IrS8 by Materials Project

Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Nb4+ and one Ir4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9IrS20 by Materials Project

Nb9IrS20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrS20 sheet oriented in the (0, 1, -1) direction. there are five 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 NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.65 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.61 Å. In the fifth Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.63 Å. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.42–2.44 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb15IrS32 by Materials Project

Nb7IrS16(NbS2)8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb7IrS16 sheet oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In the Nb7IrS16 sheet, there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.65 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.66 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Nb–S bond lengths. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. All Ir–S bond lengths are 2.43 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the NbS2 sheet, there are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.55 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗