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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaTeCl by Materials Project

GaTeCl crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two GaTeCl sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded to three equivalent Te2- and one Cl1- atom to form distorted corner-sharing GaTe3Cl tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Ga–Te bond lengths. The Ga–Cl bond length is 2.20 Å. Te2- is bonded in a 5-coordinate geometry to three equivalent Ga3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.84 Å. Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te2Cl7 by Materials Project

Ga2TeCl7Te crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tellurium molecules and two Ga2TeCl7 ribbons oriented in the (2, 0, 1) direction. In each Ga2TeCl7 ribbon, there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.34 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. Te1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. Both Te–Cl bond lengths are 3.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ga3Te3Cl by Materials Project

Ga3Te3Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ga3Te3Cl ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded to three Te2- and one Cl1- atom to form distorted corner-sharing GaTe3Cl tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Ga–Te bond lengths. The Ga–Cl bond length is 2.21 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ga+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ga+2.33+ atoms. Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom.

36 MATERIALS SCIENCE↗