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DOE OSTI · 1199464

Materials Data on GaSeBr7 by Materials Project

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Abstract

GaSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaSeBr7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four Br+0.14- atoms to form GaBr4 tetrahedra that share a cornercorner with one SeBr6 octahedra and an edgeedge with one SeBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–Br bond distances ranging from 2.35–2.39 Å. Se2- is bonded to six Br+0.14- atoms to form distorted SeBr6 octahedra that share a cornercorner with one GaBr4 tetrahedra and an edgeedge with one GaBr4 tetrahedra. There are a spread of Se–Br bond distances ranging from 2.37–3.36 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom.

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36 MATERIALS SCIENCEBr-Ga-Secrystal structureGaSeBr7

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2020-07-18. Materials Data on GaSeBr7 by Materials Project. https://doi.org/10.17188/1199464

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