DOI: 10.17188/1715457
title: Materials Data on AsSe3(BrF2)3 by Materials Project

description: AsSe3(BrF2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the second As3+ site, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the third As3+ site, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Se2- and five F1- atoms. There are one shorter (2.21 Å) and one longer (2.68 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.15–3.70 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Se2- and five F1- atoms. There are one shorter (2.22 Å) and one longer (2.66 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 3.15–3.71 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Se2-, two Br3+, and two F1- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Se–Br bond lengths. There are one shorter (2.86 Å) and one longer (2.94 Å) Se–F bond lengths. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Se2-, two Br3+, and two F1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Se–Br bond lengths. There are one shorter (2.84 Å) and one longer (2.94 Å) Se–F bond lengths. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Se2-, one Br3+, and four F1- atoms. The Se–Se bond length is 2.22 Å. The Se–Br bond length is 2.36 Å. There are a spread of Se–F bond distances ranging from 3.28–3.53 Å. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Se2-, two Br3+, and one F1- atom. The Se–Se bond length is 2.67 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Se–Br bond lengths. The Se–F bond length is 2.97 Å. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Se2-, one Br3+, and three F1- atoms. The Se–Br bond length is 2.38 Å. There are a spread of Se–F bond distances ranging from 3.19–3.56 Å. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Se2-, one Br3+, and three F1- atoms. The Se–Br bond length is 2.38 Å. There are a spread of Se–F bond distances ranging from 3.20–3.55 Å. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Se2- and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.26–3.71 Å. There are nine inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the third Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the eighth Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. In the ninth Br3+ site, Br3+ is bonded in a single-bond geometry to one Se2- atom. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ and three Se2- atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As3+ and two Se2- atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As3+ and two Se2- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As3+ and three Se2- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Se2- atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As3+ and two Se2- atoms.