DOI: 10.17188/1263224
title: Materials Data on Al6SnTe10 by Materials Project

description: Al6SnTe10 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four AlTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one AlTe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–Te bond distances ranging from 2.63–2.70 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six AlTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–Te bond distances ranging from 2.65–2.72 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six AlTe4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Al–Te bond distances ranging from 2.59–2.73 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with six AlTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are three shorter (2.66 Å) and one longer (2.72 Å) Al–Te bond lengths. In the fifth Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four AlTe4 tetrahedra, and an edgeedge with one AlTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–Te bond distances ranging from 2.58–2.72 Å. In the sixth Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with four AlTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.62–2.70 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four AlTe4 tetrahedra, and edges with four AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Sn–Te bond distances ranging from 3.14–3.50 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Sn2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ and two equivalent Sn2+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Al3+ and one Sn2+ atom. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Al3+ and one Sn2+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Al3+ and one Sn2+ atom. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Al3+ atoms. In the eighth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Al3+ and one Sn2+ atom.