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All sourcesNASA NTRSDOE OSTI
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 CsTiCu3Se4 by Materials Project

CsCu3TiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.93 Å. Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.36–2.47 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 two equivalent TiSe4 tetrahedra, corners with six CuSe4 tetrahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent TiSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti4+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, one Ti4+, and five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ti4+, and one Cu1+ atom.

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↗