DOI: 10.17188/1676756
title: Materials Data on Ga8Sb7Te8Cl29 by Materials Project

description: Ga8Sb7Te8Cl29 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.17 Å) and three longer (2.23 Å) Ga–Cl bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.22 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 2.15–2.32 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 2.16–2.38 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 2.17–2.35 Å. In the sixth 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 2.17–2.35 Å. In the seventh 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 2.15–2.33 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 2.14–2.40 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.31 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.85–2.95 Å. The Sb–Cl bond length is 3.26 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.90–2.96 Å. The Sb–Cl bond length is 3.25 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.83–2.96 Å. The Sb–Cl bond length is 3.29 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.84–2.95 Å. The Sb–Cl bond length is 3.25 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.90–2.92 Å. There are one shorter (3.13 Å) and one longer (3.31 Å) Sb–Cl bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.84–2.95 Å. The Sb–Cl bond length is 3.24 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.20 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and eight Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.34 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.70–4.18 Å. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.05 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.87–4.12 Å. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.33 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.62–3.89 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.77–4.11 Å. There are twenty-nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the fourteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the twenty-ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms.