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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnBi2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.20 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnBi4Te7 by Materials Project

SnBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one SnBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the SnBi2Te4 sheet, Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sn–Te bond lengths are 3.19 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.09 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3BiTe4 by Materials Project

Sn3BiTe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.18 Å) and three longer (3.25 Å) Sn–Te bond lengths. In the second Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.23 Å. Bi2+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi2+ atoms to form a mixture of edge and corner-sharing TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗