Materials Data on Ba7Sn3Te3Se10 by Materials Project

Abstract

Ba7Sn3Te3Se10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Te2- and six Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.60–3.75 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Te2- and six Se2- atoms. There are one shorter (3.56 Å) and one longer (3.78 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.37–3.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six Se2- atoms. There are one shorter (3.51 Å) and one longer (3.80 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.35–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Te2- and five Se2- atoms. There are one shorter (3.45 Å) and one longer (3.95 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to one Te2- and three Se2- atoms. The Sn–Te bond length is 2.79 Å. There are two shorter (2.56 Å) and one longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Ba2+ and one Se2- atom. The Te–Se bond length is 3.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+, one Sn4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom.