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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd2TeSe by Materials Project

Cd2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.83 Å. The Cd–Se bond length is 2.68 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–Se bond lengths are 2.74 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2TeSe by Materials Project

Cd2TeSe is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing CdTe2Se2 tetrahedra. Both Cd–Te bond lengths are 2.84 Å. Both Cd–Se bond lengths are 2.72 Å. Te2- is bonded to four equivalent Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight equivalent SeCd4 tetrahedra. Se2- is bonded to four equivalent Cd2+ atoms to form SeCd4 tetrahedra that share corners with four equivalent SeCd4 tetrahedra and corners with eight equivalent TeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2TeSe by Materials Project

Cd2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.82 Å. The Cd–Se bond length is 2.68 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.88 Å. All Cd–Se bond lengths are 2.74 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.

36 MATERIALS SCIENCE↗