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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb17Ir3Se40 by Materials Project

Nb7Ir3Se20(NbSe2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3Se20 sheets oriented in the (1, 0, -1) direction and two NbSe2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3Se20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.71 Å) Nb–Se bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.49–2.81 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.76 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.58 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.61 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbSe2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.73 Å. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.75 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.65 Å) and two longer (2.66 Å) Nb–Se bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.56–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3IrSe8 by Materials Project

Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.72 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.72 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. All Ir–Se bond lengths are 2.56 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9IrSe20 by Materials Project

Nb9IrSe20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrSe20 sheet oriented in the (0, -1, 1) direction. there are five inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.62 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the fourth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the fifth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.71 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.52 Å) and four longer (2.54 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4IrSe10 by Materials Project

Nb4IrSe10 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4IrSe10 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.75 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.79 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.25+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.25+ and one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3IrSe8 by Materials Project

Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.71 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.65 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(IrSe5)2 by Materials Project

Nb3(IrSe5)2 is Calaverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb3(IrSe5)2 sheet oriented in the (0, 1, -1) direction. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with three NbSe6 octahedra and edges with three equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.80 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with four equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.68 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.59 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent Ir3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom.

36 MATERIALS SCIENCE↗