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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2Br9 by Materials Project

Sb2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2Br9 sheet oriented in the (0, 0, 1) direction. Sb+1.50+ is bonded to six Br+0.33- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–Br bond distances ranging from 2.52–2.86 Å. There are four inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the second Br+0.33- site, Br+0.33- is bonded in a linear geometry to two equivalent Sb+1.50+ atoms. In the third Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth Br+0.33- site, Br+0.33- is bonded in a single-bond geometry to one Sb+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H42C15(BrN)9 by Materials Project

(C5H14N3)3Sb2Br9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six schembl668226 molecules and two Sb2Br9 clusters. In each Sb2Br9 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form face-sharing SbBr6 octahedra. There are a spread of Sb–Br bond distances ranging from 2.64–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form face-sharing SbBr6 octahedra. There are a spread of Sb–Br bond distances ranging from 2.70–3.04 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Sb3+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗