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10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KV(CuSe2)2 by Materials Project

KV(CuSe2)2 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 3.43–3.88 Å. V5+ is bonded to four Se2- atoms to form VSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of V–Se bond distances ranging from 2.31–2.38 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 six CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 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 four equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ti(CuSe2)2 by Materials Project

Cs2Ti(CuSe2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.72 Å) and four longer (3.75 Å) Cs–Se bond lengths. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share edges with four equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+, one Ti4+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa(CuSe2)2 by Materials Project

RbTa(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.95 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 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 six CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.46 Å) and two 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 four equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSe2 by Materials Project

CuSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with eight equivalent CuSe6 octahedra, corners with six equivalent SeCu3Se tetrahedra, and edges with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.57 Å) and two longer (2.58 Å) Cu–Se bond lengths. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra, corners with thirteen equivalent SeCu3Se tetrahedra, and an edgeedge with one SeCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–75°. The Se–Se bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSe2 by Materials Project

CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuSe2)3 by Materials Project

Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se1- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra and corners with four CuSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se1- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Al3+ is bonded to four equivalent Se1- atoms to form AlSe4 tetrahedra that share corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.41 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two equivalent Cu1+ atoms. In the second Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlIn3(CuSe2)4 by Materials Project

In3Al(CuSe2)4 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with five InSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with seven InSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.67 Å) In–Se bond lengths. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTa(CuSe2)2 by Materials Project

KCu2TaSe4 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 3.46–3.94 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 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 TaSe4 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 TaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 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 Ta5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ta5+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ta5+, and two Cu1+ atoms.

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 OSTI2022

Stabilized copper selenide thermoelectric materials and methods of fabrication thereof

A thermoelectric composition is provided that includes a nanocomposite comprising a copper selenide (Cu 2 Se) matrix having a plurality of nanoinclusions comprising copper metal selenide (CuMSe 2 ) distributed therein. M may be selected from the group consisting of: indium (In), aluminum (Al), gallium (Ga), antimony (Sb), bismuth (Bi), and combinations thereof. The thermoelectric composition has an average figure of merit (ZT) of greater than or equal to about 1.5 at a temperature of less than or equal to about 850K (about 577° C.). Methods of making such a thermoelectric nanocomposite material by a sequential solid-state transformation of a CuSe2 precursor are also provided.

Poudeu-Poudeu, Pierre Ferdinand↗