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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbSe4 by Materials Project

NbSe4 crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of two NbSe4 ribbons oriented in the (0, 0, 1) direction. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fourth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.77 Å) Nb–Se bond lengths. In the fifth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.64 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the sixth Nb2+ site, Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are four shorter (2.72 Å) and four longer (2.73 Å) Nb–Se bond lengths. There are six inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fifth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the sixth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to two Nb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(NbSe4)3 by Materials Project

Ba4(NbSe4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with four NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Ba–Se bond distances ranging from 3.49–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with four NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ba–Se bond distances ranging from 3.49–3.74 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.45–2.80 Å. There are six inequivalent Se+1.92- sites. In the first Se+1.92- site, Se+1.92- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the sixth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NbAgSe4 by Materials Project

Cs2NbAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, edges with six equivalent CsSe8 hexagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.02 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent CsSe8 hexagonal bipyramids, edges with six equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent AgSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent CsSe8 hexagonal bipyramids, edges with four equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NbCuSe4 by Materials Project

Rb2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.62–3.85 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NbCuSe4 by Materials Project

Cs2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent CsSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.75–4.03 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent CsSe8 hexagonal bipyramids, edges with six equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CsSe8 hexagonal bipyramids, edges with four equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NbCuSe4 by Materials Project

K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.53–3.71 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NbAgSe4 by Materials Project

Rb2NbAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.61–3.92 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent AgSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb(AgSe2)2 by Materials Project

KNb(AgSe2)2 is Matlockite-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.61–3.83 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four AgSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are one shorter (2.64 Å) and three longer (2.66 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, one Nb5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb(CuSe2)2 by Materials Project

KCu2NbSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.93 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.48 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCu3Se4 by Materials Project

Cu3NbSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNbCu3 tetrahedra.

36 MATERIALS SCIENCE↗