Materials Data on SnBi3Te4 by Materials Project

Abstract

(SnBi2Te3)2SnBi5Te6 is MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SnBi2Te3 sheet oriented in the (0, 0, 1) direction and one SnBi5Te6 sheet oriented in the (0, 0, 1) direction. In the SnBi2Te3 sheet, 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 BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sn–Te bond distances ranging from 3.00–3.37 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sn–Te bond distances ranging from 3.02–3.36 Å. There are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.56–3.61 Å. In the third Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.14–3.23 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the SnBi5Te6 sheet, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sn–Te bond distances ranging from 3.03–3.36 Å. There are five inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.05–3.35 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.59–3.65 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.10–3.26 Å. In the fifth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Te bond distances ranging from 3.15–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi2+ atoms to form TeSn2Bi4 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to one Sn2+ and five Bi2+ atoms to form TeSnBi5 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sn2+ and two equivalent Bi2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi2+ atom. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSnBi5 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.