Materials Data on Ga8Sb7Se8Cl29 by Materials Project

Abstract

Ga8Sb7Se8Cl29 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ga8Sb7Se8Cl29 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.15–2.24 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.33 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.15–2.36 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.36 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.34 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form edge-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.17 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–2.74 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.69–2.75 Å. There are a spread of Sb–Cl bond distances ranging from 3.16–3.31 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.73 Å. There are one shorter (3.15 Å) and one longer (3.25 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.63–2.76 Å. There are one shorter (3.22 Å) and one longer (3.26 Å) Sb–Cl bond lengths. In the sixth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.71–2.74 Å. There are one shorter (3.06 Å) and one longer (3.11 Å) Sb–Cl bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.76 Å. There are one shorter (3.21 Å) and one longer (3.31 Å) Sb–Cl bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.57–3.74 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Se–Cl bond length is 3.43 Å. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.49–3.70 Å. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are twenty-nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Se2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.