Title: Materials Data on Ga6AgSb7(TeCl3)8 by Materials Project

Abstract

AgGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.59–3.32 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 2.17–2.24 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 2.17–2.23 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 2.18–2.23 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 2.19–2.24 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 2.18–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are amore » 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 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 2.89–2.97 Å. The Sb–Cl bond length is 3.17 Å. In the second 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 2.88–2.96 Å. The Sb–Cl bond length is 3.24 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Sb–Te bond lengths. There are one shorter (3.30 Å) and one longer (3.34 Å) Sb–Cl bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the fifth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.23 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 2.89–2.92 Å. There are one shorter (3.30 Å) and one longer (3.34 Å) Sb–Cl bond lengths. In the seventh 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 2.90–2.92 Å. The Sb–Cl bond length is 3.25 Å. There are eight inequivalent Te2- sites. In the first 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 3.74–3.96 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.81 Å. In the third 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 3.55–4.18 Å. In the fourth 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 3.64–4.05 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 3.80–4.07 Å. In the sixth 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 3.57–3.99 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 3.79–4.38 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.79 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. 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 single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Ga3+ 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 single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+, one Ga3+, and two equivalent Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. 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+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, 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+ 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 1-coordinate geometry to one Ag1+, one Ga3+, and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ag1+, one Ga3+, and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+ and one Ga3+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, one Sb3+, and one Te2- atom.« less

Publication Date:

2019-01-12

Other Number(s):

mp-1225479

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ag-Cl-Ga-Sb-Te; Ga6AgSb7(TeCl3)8; crystal structure

OSTI Identifier:

1723865

DOI:

https://doi.org/10.17188/1723865