Materials Data on Ge2Br7N3 by Materials Project

Abstract

Ge2N3Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Ge–Br bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–Br bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.55–3.83 Å. In the second N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.47–3.89 Å. In the third N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of N–Br bond distances ranging from 3.57–3.91 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and four N+0.33- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.