Materials Data on Ga6SnTe10 by Materials Project

Abstract

Ga6SnTe10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.66–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.67–2.72 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Sn–Te bond distances ranging from 3.21–3.38 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ and one Sn2+ atom. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.