DOI: 10.17188/1728414
title: Materials Data on NaGa6Sb7(TeCl3)8 by Materials Project

description: NaGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.72–3.37 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. 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 2.17–2.24 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the fourth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the fifth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 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 3.06–3.11 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 2.88–2.95 Å. The Sb–Cl bond length is 3.28 Å. In the third 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 2.89–2.98 Å. The Sb–Cl bond length is 3.16 Å. In the fourth 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 2.89–2.92 Å. There are one shorter (3.33 Å) and one longer (3.35 Å) Sb–Cl bond lengths. In the fifth 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 2.89–2.91 Å. There are one shorter (3.30 Å) and one longer (3.36 Å) Sb–Cl bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are two shorter (2.90 Å) and one longer (2.91 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.29 Å. 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 2.88–2.93 Å. The Sb–Cl bond length is 3.28 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 3.68–4.02 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.28 Å. In the third 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 3.79–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.12 Å. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.52–3.94 Å. In the sixth 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 3.77–4.31 Å. In the seventh 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 3.53–4.20 Å. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.76–4.07 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one Te2- atom. 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+, one Sb3+, and two Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+, one Ga3+, and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Ga3+, and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Ga3+, and two equivalent Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Ga3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. 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 single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and two Te2- atoms. 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+ and one Te2- atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms.