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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSe4 by Materials Project

CsSe4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.35 Å. There are nine inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.25- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se+0.25- site, Se+0.25- is bonded to two equivalent Cs1+ and four Se+0.25- atoms to form corner-sharing SeCs2Se4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.52 Å) and two longer (2.92 Å) Se–Se bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to three Cs1+ and three Se+0.25- atoms. There are one shorter (2.37 Å) and one longer (3.38 Å) Se–Se bond lengths. In the fourth Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 3.07 Å. In the fifth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.25- atoms. Both Se–Se bond lengths are 2.39 Å. In the sixth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to three Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to two Cs1+ and three Se+0.25- atoms. The Se–Se bond length is 2.42 Å. In the eighth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.25- atoms. In the ninth Se+0.25- site, Se+0.25- is bonded in a 2-coordinate geometry to two Cs1+ and three Se+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiCu3Se4 by Materials Project

CsCu3TiSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.36 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.64 Å. Se2- is bonded to one Cs1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfCu3Se4 by Materials Project

CsHfCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent HfSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.10 Å. Hf4+ is bonded to four equivalent Se2- atoms to form HfSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Hf–Se bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent HfSe4 tetrahedra. All Cu–Se bond lengths are 2.69 Å. Se2- is bonded to one Cs1+, one Hf4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHfCu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZrCu3Se4 by Materials Project

CsZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.70 Å. Se2- is bonded to one Cs1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsZrCu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu3GeSe4 by Materials Project

CsCu3GeSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.20 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.33 Å. Se2- is bonded to one Cs1+, three equivalent Cu1+, and one Ge4+ atom to form a mixture of corner and edge-sharing SeCsCu3Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se by Materials Project

Cs2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CsSe4 tetrahedra. All Cs–Se bond lengths are 3.68 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se by Materials Project

Cs2Se is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.24 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CsSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.59–3.64 Å. Se2- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se by Materials Project

Cs2Se is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.13 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CsSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.58–3.66 Å. Se2- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se by Materials Project

Cs2Se is Cotunnite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.60 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing CsSe4 tetrahedra. There are three shorter (3.60 Å) and one longer (3.91 Å) Cs–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to seven Cs1+ atoms.

36 MATERIALS SCIENCE↗