Materials Data on Ga2SbTe4Cl7 by Materials Project

Abstract

Ga2SbTe4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first 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 2.17–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.38 Å) Ga–Cl bond lengths. Sb3+ is bonded in a distorted see-saw-like geometry to four Te+0.50- atoms. There are a spread of Sb–Te bond distances ranging from 2.87–3.21 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and two Cl1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.63 Å) and one longer (3.95 Å) Te–Cl bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 8-coordinate geometry to two Te+0.50- and six Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.72–4.05 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ and two Te+0.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te+0.50- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms.