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DOE OSTI · 1203260

Materials Data on Se2Br3N by Materials Project

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Abstract

NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.

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36 MATERIALS SCIENCEBr-N-Secrystal structureSe2Br3N

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2020-07-14. Materials Data on Se2Br3N by Materials Project. https://doi.org/10.17188/1203260

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