Materials Data on AsSe(BrF2)3 by Materials Project

AsSe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsSe(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are two shorter (2.31 Å) and one longer (2.32 Å) Se–Br bond lengths. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. 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 single-bond geometry to one Se2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom.