Materials Data on FeSeBr7 by Materials Project
FeSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two FeSeBr7 ribbons oriented in the (0, 1, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Fe–Br bond distances ranging from 2.35–2.37 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.39 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ 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 Fe3+ atom.