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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn3Te2Se by Materials Project

Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe3Se3 octahedra and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.17 Å. In the second Sn2+ site, Sn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.18 Å. All Sn–Se bond lengths are 3.07 Å. Te2- is bonded to six Sn2+ atoms to form TeSn6 octahedra that share corners with three equivalent TeSn6 octahedra, corners with three equivalent SeSn6 octahedra, edges with three equivalent SeSn6 octahedra, and edges with nine equivalent TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Se2- is bonded to six equivalent Sn2+ atoms to form SeSn6 octahedra that share corners with six equivalent TeSn6 octahedra, edges with six equivalent TeSn6 octahedra, and edges with six equivalent SeSn6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4TeSe3 by Materials Project

(SnSe)2Sn2TeSe crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Sn2TeSe sheet oriented in the (0, 0, 1) direction and one SnSe sheet oriented in the (0, 0, 1) direction. In the Sn2TeSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four equivalent Te2- and one Se2- atom to form a mixture of distorted edge and corner-sharing SnTe4Se square pyramids. There are two shorter (2.96 Å) and two longer (3.43 Å) Sn–Te bond lengths. The Sn–Se bond length is 2.79 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Te2- and two equivalent Se2- atoms. The Sn–Te bond length is 2.97 Å. Both Sn–Se bond lengths are 2.82 Å. Te2- is bonded in a 5-coordinate geometry to five Sn2+ atoms. Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the SnSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Sn–Se bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗